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/ID_390-9a197e48/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_390-9a197e48/inputs/seq.fa: 2 curr_seq: _UGCCCAUAAUCCCAGCACUUU_ curr_seq: _AAAGUGCUGGGAUUAUGGGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGCCCAUAAUCCCAGCACUUU chainId: B, chainSeq: AAAGUGCUGGGAUUAUGGGCA 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/ID_390-9a197e48/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_390-9a197e48/inputs/seq.fa: 2 curr_seq: _UGCCCAUAAUCCCAGCACUUU_ curr_seq: _AAAGUGCUGGGAUUAUGGGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGCCCAUAAUCCCAGCACUUU chainId: B, chainSeq: AAAGUGCUGGGAUUAUGGGCA 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/ID_390-9a197e48/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_390-9a197e48/inputs/seq.fa: 2 curr_seq: _UGCCCAUAAUCCCAGCACUUU_ curr_seq: _AAAGUGCUGGGAUUAUGGGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGCCCAUAAUCCCAGCACUUU chainId: B, chainSeq: AAAGUGCUGGGAUUAUGGGCA 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/ID_390-9a197e48/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_390-9a197e48/inputs/seq.fa: 2 curr_seq: _UGCCCAUAAUCCCAGCACUUU_ curr_seq: _AAAGUGCUGGGAUUAUGGGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGCCCAUAAUCCCAGCACUUU chainId: B, chainSeq: AAAGUGCUGGGAUUAUGGGCA 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/ID_390-9a197e48/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_390-9a197e48/inputs/seq.fa: 2 curr_seq: _UGCCCAUAAUCCCAGCACUUU_ curr_seq: _AAAGUGCUGGGAUUAUGGGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGCCCAUAAUCCCAGCACUUU chainId: B, chainSeq: AAAGUGCUGGGAUUAUGGGCA 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/ID_390-9a197e48/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_390-9a197e48/inputs/seq.fa: 2 curr_seq: _UGCCCAUAAUCCCAGCACUUU_ curr_seq: _AAAGUGCUGGGAUUAUGGGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGCCCAUAAUCCCAGCACUUU chainId: B, chainSeq: AAAGUGCUGGGAUUAUGGGCA 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/ID_390-9a197e48/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_390-9a197e48/inputs/seq.fa: 2 curr_seq: _UGCCCAUAAUCCCAGCACUUU_ curr_seq: _AAAGUGCUGGGAUUAUGGGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGCCCAUAAUCCCAGCACUUU chainId: B, chainSeq: AAAGUGCUGGGAUUAUGGGCA 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/ID_390-9a197e48/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_390-9a197e48/inputs/seq.fa: 2 curr_seq: _UGCCCAUAAUCCCAGCACUUU_ curr_seq: _AAAGUGCUGGGAUUAUGGGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGCCCAUAAUCCCAGCACUUU chainId: B, chainSeq: AAAGUGCUGGGAUUAUGGGCA 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/ID_390-9a197e48/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_390-9a197e48/inputs/seq.fa: 2 curr_seq: _UGCCCAUAAUCCCAGCACUUU_ curr_seq: _AAAGUGCUGGGAUUAUGGGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGCCCAUAAUCCCAGCACUUU chainId: B, chainSeq: AAAGUGCUGGGAUUAUGGGCA 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/ID_390-9a197e48/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_390-9a197e48/inputs/seq.fa: 2 curr_seq: _UGCCCAUAAUCCCAGCACUUU_ curr_seq: _AAAGUGCUGGGAUUAUGGGCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGCCCAUAAUCCCAGCACUUU chainId: B, chainSeq: AAAGUGCUGGGAUUAUGGGCA 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: 653.978731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.978731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.583746 (E_RNA) where: Base-Base interactions energy: -2.154 where: short stacking energy: -2.154 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: 755.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.841 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 653.978731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.978731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.583746 (E_RNA) where: Base-Base interactions energy: -2.154 where: short stacking energy: -2.154 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: 755.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.841 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 653.978731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.978731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.583746 (E_RNA) where: Base-Base interactions energy: -2.154 where: short stacking energy: -2.154 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: 755.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.841 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 653.978731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.978731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.583746 (E_RNA) where: Base-Base interactions energy: -2.154 where: short stacking energy: -2.154 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: 755.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.841 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 653.978731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.978731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.583746 (E_RNA) where: Base-Base interactions energy: -2.154 where: short stacking energy: -2.154 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: 755.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.841 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 653.978731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.978731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.583746 (E_RNA) where: Base-Base interactions energy: -2.154 where: short stacking energy: -2.154 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: 755.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.841 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 653.978731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.978731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.583746 (E_RNA) where: Base-Base interactions energy: -2.154 where: short stacking energy: -2.154 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: 755.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.841 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 653.978731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.978731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.583746 (E_RNA) where: Base-Base interactions energy: -2.154 where: short stacking energy: -2.154 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: 755.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.841 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 653.978731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.978731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.583746 (E_RNA) where: Base-Base interactions energy: -2.154 where: short stacking energy: -2.154 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: 755.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.841 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 653.978731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.978731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.583746 (E_RNA) where: Base-Base interactions energy: -2.154 where: short stacking energy: -2.154 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: 755.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.841 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -382.331362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.331362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.635464 (E_RNA) where: Base-Base interactions energy: -283.741 where: short stacking energy: -95.650 Base-Backbone interact. energy: -0.043 local terms energy: -110.851809 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -20.735 Dist. restrs. and SS energy: 12.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -347.916736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.916736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.768930 (E_RNA) where: Base-Base interactions energy: -256.816 where: short stacking energy: -84.311 Base-Backbone interact. energy: -0.353 local terms energy: -107.964761 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 11.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -443.686367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.686367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.187717 (E_RNA) where: Base-Base interactions energy: -326.103 where: short stacking energy: -116.074 Base-Backbone interact. energy: 0.015 local terms energy: -132.611992 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 7.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -326.914140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.914140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.439375 (E_RNA) where: Base-Base interactions energy: -229.801 where: short stacking energy: -106.329 Base-Backbone interact. energy: -0.184 local terms energy: -118.492400 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -29.096 Dist. restrs. and SS energy: 18.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -298.332539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.332539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.529607 (E_RNA) where: Base-Base interactions energy: -223.909 where: short stacking energy: -73.635 Base-Backbone interact. energy: -0.014 local terms energy: -92.648129 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -9.468 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 16.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -320.060936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.060936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.551541 (E_RNA) where: Base-Base interactions energy: -215.788 where: short stacking energy: -88.247 Base-Backbone interact. energy: -1.507 local terms energy: -125.083950 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 21.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -343.579424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.579424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.009371 (E_RNA) where: Base-Base interactions energy: -247.091 where: short stacking energy: -88.020 Base-Backbone interact. energy: -0.072 local terms energy: -109.177368 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -19.552 Dist. restrs. and SS energy: 8.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -337.504604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.504604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.211448 (E_RNA) where: Base-Base interactions energy: -248.824 where: short stacking energy: -80.544 Base-Backbone interact. energy: -0.222 local terms energy: -99.165345 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -16.444 Dist. restrs. and SS energy: 10.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -313.663412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.663412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.047345 (E_RNA) where: Base-Base interactions energy: -223.609 where: short stacking energy: -66.690 Base-Backbone interact. energy: -0.190 local terms energy: -111.248563 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 21.384 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -380.641142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.641142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.386725 (E_RNA) where: Base-Base interactions energy: -280.180 where: short stacking energy: -114.015 Base-Backbone interact. energy: 0.707 local terms energy: -117.913954 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 16.746 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -455.053866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.053866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.249691 (E_RNA) where: Base-Base interactions energy: -336.906 where: short stacking energy: -118.083 Base-Backbone interact. energy: -0.291 local terms energy: -123.052597 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -468.996457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.996457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.472034 (E_RNA) where: Base-Base interactions energy: -357.919 where: short stacking energy: -128.766 Base-Backbone interact. energy: 0.908 local terms energy: -122.005489 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 9.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -360.974926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.974926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.225093 (E_RNA) where: Base-Base interactions energy: -254.209 where: short stacking energy: -100.955 Base-Backbone interact. energy: -0.708 local terms energy: -120.307883 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 14.250 (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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -352.791959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.791959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.075425 (E_RNA) where: Base-Base interactions energy: -255.989 where: short stacking energy: -84.491 Base-Backbone interact. energy: -0.288 local terms energy: -106.799149 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 10.283 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -405.865098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.865098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.102142 (E_RNA) where: Base-Base interactions energy: -291.650 where: short stacking energy: -101.091 Base-Backbone interact. energy: -1.032 local terms energy: -119.752654 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -400.947727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.947727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.891756 (E_RNA) where: Base-Base interactions energy: -297.472 where: short stacking energy: -101.180 Base-Backbone interact. energy: -1.156 local terms energy: -106.264353 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -393.545637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.545637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.862854 (E_RNA) where: Base-Base interactions energy: -292.630 where: short stacking energy: -110.049 Base-Backbone interact. energy: -2.128 local terms energy: -118.472443 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 18.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -353.809515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.809515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.568725 (E_RNA) where: Base-Base interactions energy: -269.505 where: short stacking energy: -88.863 Base-Backbone interact. energy: -0.179 local terms energy: -92.884878 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: 8.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -329.225950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.225950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.282306 (E_RNA) where: Base-Base interactions energy: -237.414 where: short stacking energy: -87.103 Base-Backbone interact. energy: -1.338 local terms energy: -97.529618 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -22.913 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -418.853333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.853333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.670351 (E_RNA) where: Base-Base interactions energy: -321.854 where: short stacking energy: -118.908 Base-Backbone interact. energy: 0.319 local terms energy: -107.134969 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 9.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -483.619525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.619525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.808491 (E_RNA) where: Base-Base interactions energy: -359.136 where: short stacking energy: -129.988 Base-Backbone interact. energy: -0.220 local terms energy: -129.452571 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -466.081745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.081745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.195250 (E_RNA) where: Base-Base interactions energy: -350.379 where: short stacking energy: -117.248 Base-Backbone interact. energy: -0.055 local terms energy: -119.761227 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -383.933021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.933021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.087388 (E_RNA) where: Base-Base interactions energy: -280.512 where: short stacking energy: -94.924 Base-Backbone interact. energy: 0.140 local terms energy: -117.615347 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 12.154 (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: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -350.692724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.692724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.590433 (E_RNA) where: Base-Base interactions energy: -260.784 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.544 local terms energy: -104.199309 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 13.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -453.633610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.633610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.110374 (E_RNA) where: Base-Base interactions energy: -343.179 where: short stacking energy: -119.242 Base-Backbone interact. energy: 0.792 local terms energy: -117.723200 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -425.125222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.125222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.019353 (E_RNA) where: Base-Base interactions energy: -326.566 where: short stacking energy: -113.089 Base-Backbone interact. energy: 2.490 local terms energy: -107.192710 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -413.910286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.910286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.424505 (E_RNA) where: Base-Base interactions energy: -296.536 where: short stacking energy: -102.409 Base-Backbone interact. energy: -0.214 local terms energy: -122.675306 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -394.134029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.134029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.981207 (E_RNA) where: Base-Base interactions energy: -303.366 where: short stacking energy: -100.617 Base-Backbone interact. energy: -0.072 local terms energy: -101.426488 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 9.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -444.691333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.691333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.756635 (E_RNA) where: Base-Base interactions energy: -338.612 where: short stacking energy: -121.930 Base-Backbone interact. energy: -0.036 local terms energy: -113.108440 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -378.913500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.913500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.430531 (E_RNA) where: Base-Base interactions energy: -291.392 where: short stacking energy: -102.750 Base-Backbone interact. energy: -0.612 local terms energy: -94.426383 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -501.496638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.496638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.500443 (E_RNA) where: Base-Base interactions energy: -368.511 where: short stacking energy: -128.039 Base-Backbone interact. energy: -0.120 local terms energy: -135.869425 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -475.625736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.625736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.441320 (E_RNA) where: Base-Base interactions energy: -353.672 where: short stacking energy: -131.713 Base-Backbone interact. energy: -0.010 local terms energy: -128.758719 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -30.792 Dist. restrs. and SS energy: 6.816 (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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -401.809791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.809791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.954112 (E_RNA) where: Base-Base interactions energy: -299.415 where: short stacking energy: -107.595 Base-Backbone interact. energy: -0.147 local terms energy: -115.439468 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 12.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -492.240909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.240909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.309442 (E_RNA) where: Base-Base interactions energy: -366.435 where: short stacking energy: -124.976 Base-Backbone interact. energy: -0.271 local terms energy: -127.603396 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -341.060165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.060165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.863302 (E_RNA) where: Base-Base interactions energy: -247.251 where: short stacking energy: -71.682 Base-Backbone interact. energy: 0.690 local terms energy: -110.126260 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -16.680 Dist. restrs. and SS energy: 14.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -437.693114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.693114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.692238 (E_RNA) where: Base-Base interactions energy: -323.942 where: short stacking energy: -119.712 Base-Backbone interact. energy: 0.878 local terms energy: -119.628777 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -456.746819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.746819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.654836 (E_RNA) where: Base-Base interactions energy: -343.966 where: short stacking energy: -119.943 Base-Backbone interact. energy: -0.113 local terms energy: -119.020019 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -450.965739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.965739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.793426 (E_RNA) where: Base-Base interactions energy: -342.448 where: short stacking energy: -117.802 Base-Backbone interact. energy: 0.239 local terms energy: -112.584225 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 3.828 (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: 5 Temperature: 1.300000 Total energy: -408.887914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.887914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.630435 (E_RNA) where: Base-Base interactions energy: -308.477 where: short stacking energy: -116.984 Base-Backbone interact. energy: -0.354 local terms energy: -113.799042 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 13.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -402.177850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.177850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.564009 (E_RNA) where: Base-Base interactions energy: -313.263 where: short stacking energy: -123.023 Base-Backbone interact. energy: 0.171 local terms energy: -98.471783 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 9.386 (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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -492.719733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.719733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.283042 (E_RNA) where: Base-Base interactions energy: -360.573 where: short stacking energy: -124.264 Base-Backbone interact. energy: -0.021 local terms energy: -135.688664 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 3.563 (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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -483.321246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.321246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.596531 (E_RNA) where: Base-Base interactions energy: -360.697 where: short stacking energy: -130.973 Base-Backbone interact. energy: -0.100 local terms energy: -131.799628 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 9.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -507.545471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.545471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.644126 (E_RNA) where: Base-Base interactions energy: -380.255 where: short stacking energy: -132.782 Base-Backbone interact. energy: 0.890 local terms energy: -130.278606 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -407.324029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.324029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.175244 (E_RNA) where: Base-Base interactions energy: -299.286 where: short stacking energy: -100.997 Base-Backbone interact. energy: -0.486 local terms energy: -115.403050 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 7.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -472.038967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.038967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.018126 (E_RNA) where: Base-Base interactions energy: -344.692 where: short stacking energy: -122.457 Base-Backbone interact. energy: 0.658 local terms energy: -132.984496 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -336.190337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.190337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.498315 (E_RNA) where: Base-Base interactions energy: -236.806 where: short stacking energy: -80.514 Base-Backbone interact. energy: -0.088 local terms energy: -113.604709 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 14.308 (S_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: -466.208888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.208888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.243244 (E_RNA) where: Base-Base interactions energy: -350.223 where: short stacking energy: -126.880 Base-Backbone interact. energy: -0.124 local terms energy: -120.895991 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -455.490670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.490670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.926874 (E_RNA) where: Base-Base interactions energy: -342.567 where: short stacking energy: -130.613 Base-Backbone interact. energy: -0.625 local terms energy: -114.735067 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -31.427 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: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -426.943190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.943190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.858743 (E_RNA) where: Base-Base interactions energy: -319.847 where: short stacking energy: -112.704 Base-Backbone interact. energy: -0.954 local terms energy: -115.058654 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: 8.916 (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: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -360.438856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.438856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.355120 (E_RNA) where: Base-Base interactions energy: -274.185 where: short stacking energy: -88.804 Base-Backbone interact. energy: -0.611 local terms energy: -96.559111 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 10.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -501.243331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.243331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.519298 (E_RNA) where: Base-Base interactions energy: -366.726 where: short stacking energy: -130.195 Base-Backbone interact. energy: -0.370 local terms energy: -140.424022 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 6.276 (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: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -514.248204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.248204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.912873 (E_RNA) where: Base-Base interactions energy: -380.385 where: short stacking energy: -130.897 Base-Backbone interact. energy: -0.349 local terms energy: -139.178911 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -483.552443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.552443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.545981 (E_RNA) where: Base-Base interactions energy: -360.511 where: short stacking energy: -142.619 Base-Backbone interact. energy: -0.502 local terms energy: -129.533164 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -460.472224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.472224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.261757 (E_RNA) where: Base-Base interactions energy: -346.484 where: short stacking energy: -105.834 Base-Backbone interact. energy: -0.181 local terms energy: -115.597487 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -498.681047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.681047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.803312 (E_RNA) where: Base-Base interactions energy: -363.696 where: short stacking energy: -135.119 Base-Backbone interact. energy: -0.033 local terms energy: -137.073717 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 2.122 (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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -480.022807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.022807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.839586 (E_RNA) where: Base-Base interactions energy: -365.136 where: short stacking energy: -126.179 Base-Backbone interact. energy: -0.140 local terms energy: -118.563981 where: bonds (distance) C4'-P energy: -10.512 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 3.817 (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: 7 Temperature: 1.200000 Total energy: -335.785586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.785586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.175137 (E_RNA) where: Base-Base interactions energy: -238.313 where: short stacking energy: -94.980 Base-Backbone interact. energy: -1.353 local terms energy: -112.035363 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 14.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -447.595961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.595961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.196674 (E_RNA) where: Base-Base interactions energy: -332.692 where: short stacking energy: -128.061 Base-Backbone interact. energy: -0.003 local terms energy: -119.501952 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -434.657306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.657306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.609966 (E_RNA) where: Base-Base interactions energy: -318.291 where: short stacking energy: -121.502 Base-Backbone interact. energy: 0.082 local terms energy: -126.400672 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 9.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -419.673560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.673560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.501561 (E_RNA) where: Base-Base interactions energy: -325.877 where: short stacking energy: -121.271 Base-Backbone interact. energy: -0.460 local terms energy: -104.164498 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 10.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -513.825435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.825435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.163653 (E_RNA) where: Base-Base interactions energy: -381.017 where: short stacking energy: -134.338 Base-Backbone interact. energy: -0.010 local terms energy: -139.136867 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -512.392167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.392167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.941688 (E_RNA) where: Base-Base interactions energy: -369.545 where: short stacking energy: -128.859 Base-Backbone interact. energy: -1.064 local terms energy: -145.332698 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -36.509 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: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -489.277494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.277494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.033461 (E_RNA) where: Base-Base interactions energy: -362.143 where: short stacking energy: -126.232 Base-Backbone interact. energy: 1.371 local terms energy: -135.261096 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 6.756 (S_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: 8 Temperature: 1.050000 Total energy: -474.298073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.298073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.176603 (E_RNA) where: Base-Base interactions energy: -342.775 where: short stacking energy: -126.348 Base-Backbone interact. energy: -1.361 local terms energy: -136.705763 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -483.438731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.438731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.498831 (E_RNA) where: Base-Base interactions energy: -359.596 where: short stacking energy: -128.602 Base-Backbone interact. energy: -0.124 local terms energy: -126.778550 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -493.194043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.194043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.572821 (E_RNA) where: Base-Base interactions energy: -356.728 where: short stacking energy: -135.310 Base-Backbone interact. energy: -0.048 local terms energy: -141.796342 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -487.383217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.383217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.141138 (E_RNA) where: Base-Base interactions energy: -356.488 where: short stacking energy: -138.041 Base-Backbone interact. energy: 0.392 local terms energy: -134.044769 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -334.772789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.772789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.173134 (E_RNA) where: Base-Base interactions energy: -239.414 where: short stacking energy: -108.597 Base-Backbone interact. energy: 1.260 local terms energy: -116.218224 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 19.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -432.347683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.347683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.780574 (E_RNA) where: Base-Base interactions energy: -325.928 where: short stacking energy: -115.286 Base-Backbone interact. energy: -0.456 local terms energy: -115.396081 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 9.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -424.643183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.643183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.582725 (E_RNA) where: Base-Base interactions energy: -320.248 where: short stacking energy: -115.889 Base-Backbone interact. energy: 0.880 local terms energy: -117.214469 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -24.134 Dist. restrs. and SS energy: 11.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -502.378259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.378259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.066491 (E_RNA) where: Base-Base interactions energy: -371.251 where: short stacking energy: -126.076 Base-Backbone interact. energy: -0.007 local terms energy: -135.808460 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -506.619438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.619438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.970785 (E_RNA) where: Base-Base interactions energy: -371.283 where: short stacking energy: -133.286 Base-Backbone interact. energy: -0.166 local terms energy: -138.522027 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -483.265211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.265211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.003588 (E_RNA) where: Base-Base interactions energy: -359.228 where: short stacking energy: -130.658 Base-Backbone interact. energy: 0.040 local terms energy: -130.814881 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -497.661883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.661883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.086248 (E_RNA) where: Base-Base interactions energy: -367.462 where: short stacking energy: -141.187 Base-Backbone interact. energy: -0.770 local terms energy: -134.254288 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -455.580955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.580955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.103692 (E_RNA) where: Base-Base interactions energy: -351.727 where: short stacking energy: -120.700 Base-Backbone interact. energy: -0.005 local terms energy: -105.371156 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -483.616744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.616744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.623579 (E_RNA) where: Base-Base interactions energy: -357.614 where: short stacking energy: -131.734 Base-Backbone interact. energy: -0.521 local terms energy: -130.488134 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -489.554113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.554113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.471560 (E_RNA) where: Base-Base interactions energy: -374.640 where: short stacking energy: -147.425 Base-Backbone interact. energy: 2.002 local terms energy: -121.833468 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -462.294524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.294524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.580996 (E_RNA) where: Base-Base interactions energy: -343.065 where: short stacking energy: -127.083 Base-Backbone interact. energy: 1.041 local terms energy: -126.557129 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 6.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -388.766118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.766118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.004035 (E_RNA) where: Base-Base interactions energy: -294.428 where: short stacking energy: -104.866 Base-Backbone interact. energy: -0.349 local terms energy: -110.234841 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 12.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -424.099981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.099981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.072031 (E_RNA) where: Base-Base interactions energy: -313.172 where: short stacking energy: -119.984 Base-Backbone interact. energy: -0.208 local terms energy: -120.692018 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -27.320 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: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -521.580989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.580989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.120564 (E_RNA) where: Base-Base interactions energy: -378.762 where: short stacking energy: -138.289 Base-Backbone interact. energy: -0.750 local terms energy: -145.608244 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -500.607926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.607926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.354460 (E_RNA) where: Base-Base interactions energy: -371.821 where: short stacking energy: -129.137 Base-Backbone interact. energy: -0.896 local terms energy: -134.637119 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -501.978482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.978482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.605988 (E_RNA) where: Base-Base interactions energy: -373.159 where: short stacking energy: -135.482 Base-Backbone interact. energy: -0.616 local terms energy: -132.831182 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -479.239983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.239983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.680472 (E_RNA) where: Base-Base interactions energy: -362.082 where: short stacking energy: -135.889 Base-Backbone interact. energy: -0.313 local terms energy: -124.285399 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -34.870 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: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -489.911371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.911371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.345865 (E_RNA) where: Base-Base interactions energy: -363.955 where: short stacking energy: -129.847 Base-Backbone interact. energy: -0.177 local terms energy: -131.213995 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -462.464542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.464542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.872034 (E_RNA) where: Base-Base interactions energy: -334.591 where: short stacking energy: -129.946 Base-Backbone interact. energy: -0.598 local terms energy: -133.683782 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -499.520511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.520511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.673025 (E_RNA) where: Base-Base interactions energy: -365.227 where: short stacking energy: -136.733 Base-Backbone interact. energy: -0.156 local terms energy: -137.289830 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -460.769179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.769179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.840516 (E_RNA) where: Base-Base interactions energy: -352.665 where: short stacking energy: -135.317 Base-Backbone interact. energy: 2.305 local terms energy: -120.480377 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 10.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -433.757899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.757899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.310174 (E_RNA) where: Base-Base interactions energy: -326.012 where: short stacking energy: -110.451 Base-Backbone interact. energy: 0.804 local terms energy: -113.102151 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -4.541 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 4.552 (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: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -430.584508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.584508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.652434 (E_RNA) where: Base-Base interactions energy: -330.012 where: short stacking energy: -119.972 Base-Backbone interact. energy: -0.845 local terms energy: -108.795093 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 9.068 (S_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: 11 Temperature: 0.900000 Total energy: -518.668199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.668199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.301358 (E_RNA) where: Base-Base interactions energy: -378.836 where: short stacking energy: -137.926 Base-Backbone interact. energy: -0.049 local terms energy: -142.417087 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -510.772325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.772325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.235755 (E_RNA) where: Base-Base interactions energy: -379.954 where: short stacking energy: -136.664 Base-Backbone interact. energy: -0.450 local terms energy: -132.832012 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 2.463 (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: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -489.116073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.116073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.069751 (E_RNA) where: Base-Base interactions energy: -357.900 where: short stacking energy: -132.329 Base-Backbone interact. energy: -1.125 local terms energy: -137.044751 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -494.904410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.904410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.497370 (E_RNA) where: Base-Base interactions energy: -356.627 where: short stacking energy: -141.660 Base-Backbone interact. energy: -1.166 local terms energy: -142.704558 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 5.593 (S_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: 11 Temperature: 1.100000 Total energy: -470.395231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.395231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.988077 (E_RNA) where: Base-Base interactions energy: -357.082 where: short stacking energy: -127.760 Base-Backbone interact. energy: -0.444 local terms energy: -121.462111 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 8.593 (S_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: 11 Temperature: 1.150000 Total energy: -493.433451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.433451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.532214 (E_RNA) where: Base-Base interactions energy: -374.262 where: short stacking energy: -131.480 Base-Backbone interact. energy: -0.250 local terms energy: -120.020150 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -445.152864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.152864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.406881 (E_RNA) where: Base-Base interactions energy: -340.588 where: short stacking energy: -130.301 Base-Backbone interact. energy: 0.259 local terms energy: -115.077787 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 10.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -472.510650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.510650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.848420 (E_RNA) where: Base-Base interactions energy: -358.372 where: short stacking energy: -122.071 Base-Backbone interact. energy: -0.531 local terms energy: -118.945616 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -433.631107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.631107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.555821 (E_RNA) where: Base-Base interactions energy: -330.526 where: short stacking energy: -114.342 Base-Backbone interact. energy: -0.125 local terms energy: -106.904765 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -470.844284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.844284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.663769 (E_RNA) where: Base-Base interactions energy: -351.357 where: short stacking energy: -136.585 Base-Backbone interact. energy: -0.088 local terms energy: -129.218748 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 9.819 (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: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -523.297671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.297671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.943547 (E_RNA) where: Base-Base interactions energy: -388.251 where: short stacking energy: -137.740 Base-Backbone interact. energy: -0.225 local terms energy: -137.467125 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -506.050505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.050505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.289378 (E_RNA) where: Base-Base interactions energy: -370.119 where: short stacking energy: -130.447 Base-Backbone interact. energy: -0.085 local terms energy: -138.085650 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -507.773353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.773353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.466613 (E_RNA) where: Base-Base interactions energy: -382.752 where: short stacking energy: -146.343 Base-Backbone interact. energy: 0.179 local terms energy: -129.893537 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -493.244114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.244114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.414760 (E_RNA) where: Base-Base interactions energy: -365.833 where: short stacking energy: -132.890 Base-Backbone interact. energy: 1.617 local terms energy: -136.199034 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 7.171 (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: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -491.526038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.526038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.288805 (E_RNA) where: Base-Base interactions energy: -362.645 where: short stacking energy: -134.588 Base-Backbone interact. energy: -0.644 local terms energy: -130.999798 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -468.994556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.994556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.522364 (E_RNA) where: Base-Base interactions energy: -353.379 where: short stacking energy: -125.346 Base-Backbone interact. energy: 2.629 local terms energy: -124.771734 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -495.909955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.909955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.973712 (E_RNA) where: Base-Base interactions energy: -371.902 where: short stacking energy: -134.734 Base-Backbone interact. energy: 0.552 local terms energy: -131.623603 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -433.509679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.509679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.254820 (E_RNA) where: Base-Base interactions energy: -318.354 where: short stacking energy: -121.673 Base-Backbone interact. energy: -0.069 local terms energy: -120.832178 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -27.506 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -506.271593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.271593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.069250 (E_RNA) where: Base-Base interactions energy: -392.310 where: short stacking energy: -137.624 Base-Backbone interact. energy: -0.373 local terms energy: -114.824238 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -439.646009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.646009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.141551 (E_RNA) where: Base-Base interactions energy: -342.491 where: short stacking energy: -121.892 Base-Backbone interact. energy: 2.280 local terms energy: -103.930556 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. 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: -515.572672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.572672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.482809 (E_RNA) where: Base-Base interactions energy: -392.384 where: short stacking energy: -145.589 Base-Backbone interact. energy: -0.047 local terms energy: -128.051491 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 4.910 (S_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: -508.291107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.291107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.836516 (E_RNA) where: Base-Base interactions energy: -379.279 where: short stacking energy: -133.249 Base-Backbone interact. energy: -0.278 local terms energy: -130.280225 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 1.545 (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: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -500.923530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.923530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.733774 (E_RNA) where: Base-Base interactions energy: -366.303 where: short stacking energy: -136.423 Base-Backbone interact. energy: -0.295 local terms energy: -138.136333 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -37.158 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: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -480.769303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.769303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.740113 (E_RNA) where: Base-Base interactions energy: -357.446 where: short stacking energy: -126.536 Base-Backbone interact. energy: -0.279 local terms energy: -129.015872 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -32.748 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: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -483.710696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.710696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.905836 (E_RNA) where: Base-Base interactions energy: -355.071 where: short stacking energy: -124.507 Base-Backbone interact. energy: 7.895 local terms energy: -138.729935 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -37.741 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: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -472.449469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.449469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.157228 (E_RNA) where: Base-Base interactions energy: -353.323 where: short stacking energy: -132.086 Base-Backbone interact. energy: -0.400 local terms energy: -128.433393 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 9.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -450.476048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.476048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.960781 (E_RNA) where: Base-Base interactions energy: -336.972 where: short stacking energy: -131.961 Base-Backbone interact. energy: -0.855 local terms energy: -119.134747 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 6.485 (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: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -545.040771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.040771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.802382 (E_RNA) where: Base-Base interactions energy: -407.332 where: short stacking energy: -152.785 Base-Backbone interact. energy: -0.435 local terms energy: -138.161647 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.762 (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: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -426.835769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.835769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.567401 (E_RNA) where: Base-Base interactions energy: -313.475 where: short stacking energy: -109.903 Base-Backbone interact. energy: -0.099 local terms energy: -119.993326 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -442.875998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.875998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.343696 (E_RNA) where: Base-Base interactions energy: -342.966 where: short stacking energy: -119.100 Base-Backbone interact. energy: -0.069 local terms energy: -102.308667 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -524.253452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.253452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.119701 (E_RNA) where: Base-Base interactions energy: -381.267 where: short stacking energy: -144.586 Base-Backbone interact. energy: -0.076 local terms energy: -146.776640 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -505.195371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.195371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.764507 (E_RNA) where: Base-Base interactions energy: -378.417 where: short stacking energy: -137.999 Base-Backbone interact. energy: 0.465 local terms energy: -130.812688 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -492.926239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.926239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.915479 (E_RNA) where: Base-Base interactions energy: -357.293 where: short stacking energy: -129.597 Base-Backbone interact. energy: 0.994 local terms energy: -142.616138 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -501.256193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.256193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.806718 (E_RNA) where: Base-Base interactions energy: -371.190 where: short stacking energy: -134.402 Base-Backbone interact. energy: -0.065 local terms energy: -132.551775 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -500.437154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.437154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.487199 (E_RNA) where: Base-Base interactions energy: -377.243 where: short stacking energy: -136.554 Base-Backbone interact. energy: -0.435 local terms energy: -129.808643 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -481.964492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.964492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.208225 (E_RNA) where: Base-Base interactions energy: -359.736 where: short stacking energy: -136.963 Base-Backbone interact. energy: 5.584 local terms energy: -131.056234 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -562.326760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.326760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.674069 (E_RNA) where: Base-Base interactions energy: -421.817 where: short stacking energy: -157.426 Base-Backbone interact. energy: -0.009 local terms energy: -140.848102 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -422.379774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.379774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.145425 (E_RNA) where: Base-Base interactions energy: -313.421 where: short stacking energy: -110.192 Base-Backbone interact. energy: 5.888 local terms energy: -118.612793 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -463.964819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.964819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.787562 (E_RNA) where: Base-Base interactions energy: -349.121 where: short stacking energy: -112.840 Base-Backbone interact. energy: -0.189 local terms energy: -117.477398 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -437.183181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.183181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.344741 (E_RNA) where: Base-Base interactions energy: -335.836 where: short stacking energy: -113.782 Base-Backbone interact. energy: 2.834 local terms energy: -110.343604 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -530.576246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.576246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.213227 (E_RNA) where: Base-Base interactions energy: -384.409 where: short stacking energy: -137.935 Base-Backbone interact. energy: 0.455 local terms energy: -150.259661 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -504.686532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.686532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.662127 (E_RNA) where: Base-Base interactions energy: -371.042 where: short stacking energy: -133.012 Base-Backbone interact. energy: -0.053 local terms energy: -139.567568 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -490.975835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.975835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.127334 (E_RNA) where: Base-Base interactions energy: -359.470 where: short stacking energy: -124.001 Base-Backbone interact. energy: -0.676 local terms energy: -134.981957 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -506.787078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.787078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.354548 (E_RNA) where: Base-Base interactions energy: -383.184 where: short stacking energy: -144.680 Base-Backbone interact. energy: -0.461 local terms energy: -126.709924 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 3.567 (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: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -481.643073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.643073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.664396 (E_RNA) where: Base-Base interactions energy: -355.767 where: short stacking energy: -134.986 Base-Backbone interact. energy: -0.324 local terms energy: -130.572975 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -587.909974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.909974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.435541 (E_RNA) where: Base-Base interactions energy: -441.805 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.011 local terms energy: -146.619735 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -51.194 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: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -452.100946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.100946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.228645 (E_RNA) where: Base-Base interactions energy: -336.854 where: short stacking energy: -116.896 Base-Backbone interact. energy: 0.766 local terms energy: -119.140692 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -453.326055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.326055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.184944 (E_RNA) where: Base-Base interactions energy: -341.967 where: short stacking energy: -125.473 Base-Backbone interact. energy: 2.217 local terms energy: -120.435049 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 6.859 (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: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -433.736897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.736897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.380814 (E_RNA) where: Base-Base interactions energy: -322.040 where: short stacking energy: -117.900 Base-Backbone interact. energy: -0.571 local terms energy: -120.770493 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 9.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -446.633136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.633136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.843844 (E_RNA) where: Base-Base interactions energy: -332.714 where: short stacking energy: -124.776 Base-Backbone interact. energy: -1.964 local terms energy: -119.166189 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -514.532835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.532835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.332103 (E_RNA) where: Base-Base interactions energy: -376.477 where: short stacking energy: -130.028 Base-Backbone interact. energy: 0.180 local terms energy: -141.034940 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -512.820100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.820100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.913979 (E_RNA) where: Base-Base interactions energy: -379.956 where: short stacking energy: -136.298 Base-Backbone interact. energy: 1.181 local terms energy: -136.138650 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 2.094 (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: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -511.667538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.667538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.339912 (E_RNA) where: Base-Base interactions energy: -377.684 where: short stacking energy: -140.983 Base-Backbone interact. energy: 0.037 local terms energy: -142.693020 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 8.672 (S_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: 16 Temperature: 1.050000 Total energy: -480.280000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.280000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.986964 (E_RNA) where: Base-Base interactions energy: -353.936 where: short stacking energy: -125.791 Base-Backbone interact. energy: 1.132 local terms energy: -132.182416 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 4.707 (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: 16 Temperature: 1.100000 Total energy: -583.438799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.438799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.768298 (E_RNA) where: Base-Base interactions energy: -440.827 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.003 local terms energy: -143.318302 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -488.243986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.243986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.817388 (E_RNA) where: Base-Base interactions energy: -360.591 where: short stacking energy: -140.128 Base-Backbone interact. energy: -0.790 local terms energy: -133.483587 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -489.613853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.613853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.228016 (E_RNA) where: Base-Base interactions energy: -379.027 where: short stacking energy: -133.662 Base-Backbone interact. energy: 2.129 local terms energy: -114.329746 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -32.961 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: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -452.413846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.413846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.751856 (E_RNA) where: Base-Base interactions energy: -330.709 where: short stacking energy: -128.947 Base-Backbone interact. energy: -1.142 local terms energy: -125.900957 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -445.678126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.678126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.938974 (E_RNA) where: Base-Base interactions energy: -340.587 where: short stacking energy: -119.125 Base-Backbone interact. energy: 0.176 local terms energy: -112.527347 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -419.394443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.394443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.037969 (E_RNA) where: Base-Base interactions energy: -311.039 where: short stacking energy: -116.551 Base-Backbone interact. energy: 1.242 local terms energy: -116.241240 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -510.931729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.931729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.167936 (E_RNA) where: Base-Base interactions energy: -374.777 where: short stacking energy: -134.019 Base-Backbone interact. energy: 0.866 local terms energy: -140.256969 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -521.172793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.172793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.266241 (E_RNA) where: Base-Base interactions energy: -383.646 where: short stacking energy: -143.291 Base-Backbone interact. energy: -0.024 local terms energy: -141.596507 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 4.093 (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: 17 Temperature: 1.000000 Total energy: -519.941896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.941896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.405414 (E_RNA) where: Base-Base interactions energy: -382.962 where: short stacking energy: -147.051 Base-Backbone interact. energy: -0.711 local terms energy: -140.731884 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -589.489143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.489143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.594813 (E_RNA) where: Base-Base interactions energy: -436.068 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.523 local terms energy: -153.004145 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -50.007 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: 17 Temperature: 1.100000 Total energy: -481.026662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.026662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.141395 (E_RNA) where: Base-Base interactions energy: -356.502 where: short stacking energy: -129.835 Base-Backbone interact. energy: 1.412 local terms energy: -129.051584 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: 3.115 (S_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: 17 Temperature: 1.150000 Total energy: -492.789663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.789663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.859073 (E_RNA) where: Base-Base interactions energy: -381.478 where: short stacking energy: -134.529 Base-Backbone interact. energy: -0.030 local terms energy: -112.351845 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -26.476 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -471.356583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.356583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.215006 (E_RNA) where: Base-Base interactions energy: -350.049 where: short stacking energy: -133.815 Base-Backbone interact. energy: 11.994 local terms energy: -138.160658 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 4.858 (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: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -435.348568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.348568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.928168 (E_RNA) where: Base-Base interactions energy: -327.586 where: short stacking energy: -120.916 Base-Backbone interact. energy: -0.794 local terms energy: -115.548336 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 8.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -442.650386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.650386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.615766 (E_RNA) where: Base-Base interactions energy: -330.072 where: short stacking energy: -129.201 Base-Backbone interact. energy: -0.097 local terms energy: -116.446270 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -30.510 Dist. restrs. and SS energy: 3.965 (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: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -437.441508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.441508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.896796 (E_RNA) where: Base-Base interactions energy: -330.646 where: short stacking energy: -119.991 Base-Backbone interact. energy: 4.356 local terms energy: -115.606346 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -530.808776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.808776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.296874 (E_RNA) where: Base-Base interactions energy: -391.480 where: short stacking energy: -144.505 Base-Backbone interact. energy: 0.732 local terms energy: -143.548638 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -499.141563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.141563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.028262 (E_RNA) where: Base-Base interactions energy: -360.620 where: short stacking energy: -129.965 Base-Backbone interact. energy: 0.113 local terms energy: -139.521168 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -33.338 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: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -594.740165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.740165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.002235 (E_RNA) where: Base-Base interactions energy: -435.367 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.308 local terms energy: -159.327077 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -48.964 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: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -509.619824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.619824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.397137 (E_RNA) where: Base-Base interactions energy: -371.325 where: short stacking energy: -138.607 Base-Backbone interact. energy: 0.073 local terms energy: -143.144581 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 4.777 (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: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -498.442200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.442200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.837368 (E_RNA) where: Base-Base interactions energy: -385.652 where: short stacking energy: -132.786 Base-Backbone interact. energy: 1.070 local terms energy: -115.255091 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -32.025 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: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -473.639108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.639108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.067706 (E_RNA) where: Base-Base interactions energy: -346.871 where: short stacking energy: -121.056 Base-Backbone interact. energy: 0.494 local terms energy: -131.690956 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -471.041328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.041328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.914348 (E_RNA) where: Base-Base interactions energy: -351.711 where: short stacking energy: -132.671 Base-Backbone interact. energy: 1.026 local terms energy: -124.228910 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -37.055 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: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -461.298557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.298557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.381645 (E_RNA) where: Base-Base interactions energy: -356.080 where: short stacking energy: -134.443 Base-Backbone interact. energy: -0.838 local terms energy: -109.463857 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -32.373 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: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -447.329078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.329078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.564787 (E_RNA) where: Base-Base interactions energy: -339.039 where: short stacking energy: -129.807 Base-Backbone interact. energy: -0.038 local terms energy: -112.487700 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 4.236 (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: 18 Temperature: 1.350000 Total energy: -413.654625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.654625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.223267 (E_RNA) where: Base-Base interactions energy: -315.590 where: short stacking energy: -111.365 Base-Backbone interact. energy: 1.977 local terms energy: -105.610412 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 5.569 (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: 19 Temperature: 0.900000 Total energy: -529.451721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.451721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.580343 (E_RNA) where: Base-Base interactions energy: -392.286 where: short stacking energy: -146.004 Base-Backbone interact. energy: 2.167 local terms energy: -143.460658 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -614.597864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.597864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.800998 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.010 local terms energy: -172.676134 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -53.178 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: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -499.548575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.548575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.148999 (E_RNA) where: Base-Base interactions energy: -375.902 where: short stacking energy: -134.212 Base-Backbone interact. energy: -0.419 local terms energy: -129.828403 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -522.690696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.690696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.857382 (E_RNA) where: Base-Base interactions energy: -394.984 where: short stacking energy: -133.482 Base-Backbone interact. energy: -0.496 local terms energy: -128.377341 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -516.102285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.102285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.271954 (E_RNA) where: Base-Base interactions energy: -379.905 where: short stacking energy: -142.179 Base-Backbone interact. energy: -1.654 local terms energy: -144.712838 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 10.170 (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: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -480.527154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.527154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.926651 (E_RNA) where: Base-Base interactions energy: -346.595 where: short stacking energy: -122.515 Base-Backbone interact. energy: 0.457 local terms energy: -137.788386 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -481.432687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.432687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.704524 (E_RNA) where: Base-Base interactions energy: -351.515 where: short stacking energy: -139.834 Base-Backbone interact. energy: -1.103 local terms energy: -134.680379 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -446.932841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.932841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.003750 (E_RNA) where: Base-Base interactions energy: -330.832 where: short stacking energy: -126.207 Base-Backbone interact. energy: 1.760 local terms energy: -123.931925 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -34.374 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: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -443.897607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.897607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.639229 (E_RNA) where: Base-Base interactions energy: -340.935 where: short stacking energy: -127.358 Base-Backbone interact. energy: 1.582 local terms energy: -112.285945 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -413.741431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.741431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.951217 (E_RNA) where: Base-Base interactions energy: -320.545 where: short stacking energy: -119.236 Base-Backbone interact. energy: 1.032 local terms energy: -101.437379 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -610.755354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.755354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.882245 (E_RNA) where: Base-Base interactions energy: -439.067 where: short stacking energy: -166.268 Base-Backbone interact. energy: 1.183 local terms energy: -172.997706 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -541.919259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.919259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.629305 (E_RNA) where: Base-Base interactions energy: -402.788 where: short stacking energy: -136.113 Base-Backbone interact. energy: -0.269 local terms energy: -141.572506 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -510.661286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.661286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.282080 (E_RNA) where: Base-Base interactions energy: -380.763 where: short stacking energy: -133.857 Base-Backbone interact. energy: -0.321 local terms energy: -131.198270 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -32.332 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: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -495.815846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.815846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.241419 (E_RNA) where: Base-Base interactions energy: -364.530 where: short stacking energy: -127.547 Base-Backbone interact. energy: 0.380 local terms energy: -135.091600 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -516.978772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.978772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.967808 (E_RNA) where: Base-Base interactions energy: -378.662 where: short stacking energy: -139.911 Base-Backbone interact. energy: 1.624 local terms energy: -142.929893 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 2.989 (S_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: 20 Temperature: 1.150000 Total energy: -473.252045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.252045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.274140 (E_RNA) where: Base-Base interactions energy: -357.063 where: short stacking energy: -131.353 Base-Backbone interact. energy: 0.026 local terms energy: -123.237861 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -471.571336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.571336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.418879 (E_RNA) where: Base-Base interactions energy: -348.905 where: short stacking energy: -122.110 Base-Backbone interact. energy: -0.161 local terms energy: -124.352337 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -463.525317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.525317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.208906 (E_RNA) where: Base-Base interactions energy: -340.278 where: short stacking energy: -127.989 Base-Backbone interact. energy: -0.032 local terms energy: -129.325604 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -460.498759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.498759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.151228 (E_RNA) where: Base-Base interactions energy: -339.914 where: short stacking energy: -118.979 Base-Backbone interact. energy: 0.788 local terms energy: -128.026060 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 6.652 (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: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -403.203447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.203447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.757560 (E_RNA) where: Base-Base interactions energy: -302.997 where: short stacking energy: -116.705 Base-Backbone interact. energy: 2.455 local terms energy: -117.215602 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 14.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -605.914126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.914126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.185198 (E_RNA) where: Base-Base interactions energy: -448.765 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.000 local terms energy: -158.120299 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -530.662331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.662331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.305292 (E_RNA) where: Base-Base interactions energy: -385.144 where: short stacking energy: -130.377 Base-Backbone interact. energy: 0.884 local terms energy: -147.045218 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -508.502553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.502553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.592789 (E_RNA) where: Base-Base interactions energy: -381.086 where: short stacking energy: -142.145 Base-Backbone interact. energy: -0.622 local terms energy: -128.884802 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -34.733 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: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -516.254335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.254335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.658835 (E_RNA) where: Base-Base interactions energy: -389.258 where: short stacking energy: -145.783 Base-Backbone interact. energy: 0.036 local terms energy: -134.436459 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -41.208 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: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -488.587630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.587630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.971154 (E_RNA) where: Base-Base interactions energy: -360.985 where: short stacking energy: -127.877 Base-Backbone interact. energy: -0.603 local terms energy: -129.382479 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -32.865 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: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -469.096912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.096912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.883463 (E_RNA) where: Base-Base interactions energy: -340.097 where: short stacking energy: -122.348 Base-Backbone interact. energy: 1.560 local terms energy: -133.346628 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -455.894330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.894330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.238183 (E_RNA) where: Base-Base interactions energy: -343.499 where: short stacking energy: -134.002 Base-Backbone interact. energy: 0.442 local terms energy: -120.181331 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -476.261269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.261269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.910334 (E_RNA) where: Base-Base interactions energy: -350.315 where: short stacking energy: -127.135 Base-Backbone interact. energy: 0.761 local terms energy: -128.355824 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 1.649 (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: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -465.330916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.330916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.079770 (E_RNA) where: Base-Base interactions energy: -342.487 where: short stacking energy: -133.669 Base-Backbone interact. energy: 0.345 local terms energy: -125.937223 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -401.741431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.741431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.845964 (E_RNA) where: Base-Base interactions energy: -290.765 where: short stacking energy: -113.732 Base-Backbone interact. energy: -0.439 local terms energy: -118.642808 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 8.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -606.192480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.192480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.356815 (E_RNA) where: Base-Base interactions energy: -441.875 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.015 local terms energy: -164.467685 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -520.655250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.655250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.313911 (E_RNA) where: Base-Base interactions energy: -391.171 where: short stacking energy: -135.711 Base-Backbone interact. energy: -0.278 local terms energy: -130.865361 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -524.107881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.107881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.235389 (E_RNA) where: Base-Base interactions energy: -397.502 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.857 local terms energy: -132.876149 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -502.159663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.159663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.147990 (E_RNA) where: Base-Base interactions energy: -373.632 where: short stacking energy: -130.797 Base-Backbone interact. energy: -0.059 local terms energy: -130.457256 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -29.948 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: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -491.465314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.465314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.366563 (E_RNA) where: Base-Base interactions energy: -365.477 where: short stacking energy: -136.744 Base-Backbone interact. energy: 1.225 local terms energy: -134.113922 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 6.901 (S_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: 22 Temperature: 1.150000 Total energy: -472.663270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.663270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.766350 (E_RNA) where: Base-Base interactions energy: -347.553 where: short stacking energy: -113.898 Base-Backbone interact. energy: 5.150 local terms energy: -133.362970 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 3.103 (S_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: -481.599004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.599004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.778150 (E_RNA) where: Base-Base interactions energy: -348.323 where: short stacking energy: -136.043 Base-Backbone interact. energy: -0.390 local terms energy: -136.065331 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -37.292 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: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -444.598063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.598063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.484567 (E_RNA) where: Base-Base interactions energy: -330.608 where: short stacking energy: -109.886 Base-Backbone interact. energy: -0.453 local terms energy: -115.423407 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -436.183508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.183508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.174850 (E_RNA) where: Base-Base interactions energy: -317.599 where: short stacking energy: -107.843 Base-Backbone interact. energy: 0.710 local terms energy: -124.286404 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -26.263 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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -439.730308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.730308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.982710 (E_RNA) where: Base-Base interactions energy: -322.373 where: short stacking energy: -120.695 Base-Backbone interact. energy: 0.983 local terms energy: -122.592273 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -613.393685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.393685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.887757 (E_RNA) where: Base-Base interactions energy: -460.492 where: short stacking energy: -179.605 Base-Backbone interact. energy: -0.009 local terms energy: -153.399848 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -535.155178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.155178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.728206 (E_RNA) where: Base-Base interactions energy: -392.176 where: short stacking energy: -148.267 Base-Backbone interact. energy: -2.495 local terms energy: -146.057735 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 5.573 (S_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: 23 Temperature: 1.000000 Total energy: -518.366206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.366206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.248679 (E_RNA) where: Base-Base interactions energy: -398.924 where: short stacking energy: -144.697 Base-Backbone interact. energy: -0.081 local terms energy: -121.243637 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -509.584190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.584190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.909693 (E_RNA) where: Base-Base interactions energy: -364.092 where: short stacking energy: -128.317 Base-Backbone interact. energy: -0.353 local terms energy: -147.465167 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -508.544349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.544349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.941781 (E_RNA) where: Base-Base interactions energy: -367.094 where: short stacking energy: -140.798 Base-Backbone interact. energy: 2.849 local terms energy: -146.697059 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -499.698466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.698466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.661507 (E_RNA) where: Base-Base interactions energy: -370.731 where: short stacking energy: -139.907 Base-Backbone interact. energy: -0.052 local terms energy: -131.879101 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -473.785590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.785590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.218226 (E_RNA) where: Base-Base interactions energy: -342.908 where: short stacking energy: -114.127 Base-Backbone interact. energy: 2.290 local terms energy: -135.600660 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -439.604023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.604023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.463136 (E_RNA) where: Base-Base interactions energy: -324.320 where: short stacking energy: -116.285 Base-Backbone interact. energy: -0.726 local terms energy: -124.417201 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 9.859 (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: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -410.945310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.945310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.074622 (E_RNA) where: Base-Base interactions energy: -313.737 where: short stacking energy: -115.421 Base-Backbone interact. energy: -0.233 local terms energy: -106.105231 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 9.129 (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: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -441.894763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.894763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.218248 (E_RNA) where: Base-Base interactions energy: -326.247 where: short stacking energy: -112.757 Base-Backbone interact. energy: 0.509 local terms energy: -120.480534 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -31.832 Dist. restrs. and SS energy: 4.323 (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: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -612.845407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.845407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.205712 (E_RNA) where: Base-Base interactions energy: -446.082 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.000 local terms energy: -167.545436 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -526.618590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.618590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.953204 (E_RNA) where: Base-Base interactions energy: -388.580 where: short stacking energy: -142.996 Base-Backbone interact. energy: 0.444 local terms energy: -143.816977 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -525.687381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.687381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.314819 (E_RNA) where: Base-Base interactions energy: -395.943 where: short stacking energy: -139.404 Base-Backbone interact. energy: 2.198 local terms energy: -132.569913 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -28.286 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: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -512.335115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.335115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.167359 (E_RNA) where: Base-Base interactions energy: -372.651 where: short stacking energy: -142.150 Base-Backbone interact. energy: -0.163 local terms energy: -143.353303 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 3.832 (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: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -502.562274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.562274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.217346 (E_RNA) where: Base-Base interactions energy: -367.192 where: short stacking energy: -130.218 Base-Backbone interact. energy: -0.277 local terms energy: -137.132025 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -511.580643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.580643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.795378 (E_RNA) where: Base-Base interactions energy: -378.677 where: short stacking energy: -139.052 Base-Backbone interact. energy: 0.451 local terms energy: -134.570315 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -480.752336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.752336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.600262 (E_RNA) where: Base-Base interactions energy: -343.801 where: short stacking energy: -129.398 Base-Backbone interact. energy: -0.752 local terms energy: -138.046790 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -435.144946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.144946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.972920 (E_RNA) where: Base-Base interactions energy: -334.672 where: short stacking energy: -111.104 Base-Backbone interact. energy: 2.324 local terms energy: -108.624317 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 5.828 (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: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -440.125495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.125495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.903946 (E_RNA) where: Base-Base interactions energy: -335.343 where: short stacking energy: -117.348 Base-Backbone interact. energy: 0.134 local terms energy: -111.694977 where: bonds (distance) C4'-P energy: -9.764 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -397.735959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.735959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.593453 (E_RNA) where: Base-Base interactions energy: -300.604 where: short stacking energy: -109.976 Base-Backbone interact. energy: -0.006 local terms energy: -101.982992 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -24.973 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -615.461622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.461622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.624359 (E_RNA) where: Base-Base interactions energy: -447.460 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.588 local terms energy: -167.577281 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -48.093 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: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -531.198709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.198709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.834983 (E_RNA) where: Base-Base interactions energy: -399.026 where: short stacking energy: -142.925 Base-Backbone interact. energy: -0.197 local terms energy: -132.612344 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -29.618 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: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -529.147247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.147247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.427012 (E_RNA) where: Base-Base interactions energy: -391.358 where: short stacking energy: -146.883 Base-Backbone interact. energy: -1.859 local terms energy: -139.210221 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 3.280 (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: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -512.586157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.586157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.261181 (E_RNA) where: Base-Base interactions energy: -370.277 where: short stacking energy: -133.141 Base-Backbone interact. energy: 0.514 local terms energy: -144.498537 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -496.606120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.606120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.116763 (E_RNA) where: Base-Base interactions energy: -364.824 where: short stacking energy: -125.904 Base-Backbone interact. energy: -0.384 local terms energy: -134.908876 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -492.054177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.054177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.719082 (E_RNA) where: Base-Base interactions energy: -369.339 where: short stacking energy: -133.854 Base-Backbone interact. energy: 2.045 local terms energy: -130.424778 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -32.251 Dist. restrs. and SS energy: 5.665 (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: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -494.747200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.747200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.375662 (E_RNA) where: Base-Base interactions energy: -368.584 where: short stacking energy: -133.646 Base-Backbone interact. energy: 0.391 local terms energy: -128.183063 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 1.628 (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: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -438.172279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.172279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.467196 (E_RNA) where: Base-Base interactions energy: -333.836 where: short stacking energy: -121.204 Base-Backbone interact. energy: -0.107 local terms energy: -112.524353 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: 8.295 (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: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -446.510789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.510789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.635043 (E_RNA) where: Base-Base interactions energy: -326.844 where: short stacking energy: -120.423 Base-Backbone interact. energy: -0.989 local terms energy: -124.802264 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 6.124 (S_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: 25 Temperature: 1.350000 Total energy: -416.748437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.748437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.359403 (E_RNA) where: Base-Base interactions energy: -316.064 where: short stacking energy: -119.991 Base-Backbone interact. energy: 0.454 local terms energy: -107.749367 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -608.117431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.117431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.233698 (E_RNA) where: Base-Base interactions energy: -453.400 where: short stacking energy: -174.731 Base-Backbone interact. energy: -0.002 local terms energy: -154.831557 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -536.056167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.056167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.901281 (E_RNA) where: Base-Base interactions energy: -404.326 where: short stacking energy: -145.428 Base-Backbone interact. energy: -0.149 local terms energy: -132.425866 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -523.218319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.218319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.628301 (E_RNA) where: Base-Base interactions energy: -383.706 where: short stacking energy: -142.918 Base-Backbone interact. energy: 2.010 local terms energy: -151.932768 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 10.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -512.157600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.157600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.044470 (E_RNA) where: Base-Base interactions energy: -381.590 where: short stacking energy: -140.667 Base-Backbone interact. energy: 0.227 local terms energy: -132.681513 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -512.379616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.379616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.292659 (E_RNA) where: Base-Base interactions energy: -382.117 where: short stacking energy: -134.662 Base-Backbone interact. energy: -0.091 local terms energy: -133.084890 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 2.913 (S_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: 26 Temperature: 1.150000 Total energy: -493.417358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.417358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.285701 (E_RNA) where: Base-Base interactions energy: -355.012 where: short stacking energy: -121.307 Base-Backbone interact. energy: -0.669 local terms energy: -139.605122 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -502.624181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.624181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.322505 (E_RNA) where: Base-Base interactions energy: -376.894 where: short stacking energy: -137.647 Base-Backbone interact. energy: 2.785 local terms energy: -129.214014 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -442.758421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.758421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.739472 (E_RNA) where: Base-Base interactions energy: -322.952 where: short stacking energy: -120.803 Base-Backbone interact. energy: -0.646 local terms energy: -124.141775 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -425.432622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.432622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.712901 (E_RNA) where: Base-Base interactions energy: -331.521 where: short stacking energy: -116.645 Base-Backbone interact. energy: 0.711 local terms energy: -103.903391 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 9.280 (S_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: 26 Temperature: 1.350000 Total energy: -422.370614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.370614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.476765 (E_RNA) where: Base-Base interactions energy: -316.527 where: short stacking energy: -111.887 Base-Backbone interact. energy: -0.659 local terms energy: -109.291474 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -611.929960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.929960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.246319 (E_RNA) where: Base-Base interactions energy: -441.670 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.239 local terms energy: -170.337065 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -50.061 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: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -531.310050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.310050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.751293 (E_RNA) where: Base-Base interactions energy: -397.294 where: short stacking energy: -141.310 Base-Backbone interact. energy: -0.236 local terms energy: -134.221043 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -530.975728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.975728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.041065 (E_RNA) where: Base-Base interactions energy: -384.324 where: short stacking energy: -143.936 Base-Backbone interact. energy: -1.011 local terms energy: -149.706141 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 4.065 (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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -521.306453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.306453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.296306 (E_RNA) where: Base-Base interactions energy: -396.338 where: short stacking energy: -134.145 Base-Backbone interact. energy: -0.105 local terms energy: -125.853461 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -509.801536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.801536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.226999 (E_RNA) where: Base-Base interactions energy: -380.158 where: short stacking energy: -144.735 Base-Backbone interact. energy: -0.241 local terms energy: -133.827908 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -512.576329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.576329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.140307 (E_RNA) where: Base-Base interactions energy: -373.018 where: short stacking energy: -140.038 Base-Backbone interact. energy: -0.946 local terms energy: -142.176296 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -495.788670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.788670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.425506 (E_RNA) where: Base-Base interactions energy: -370.750 where: short stacking energy: -134.573 Base-Backbone interact. energy: -0.018 local terms energy: -126.657687 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -37.194 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: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -455.069385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.069385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.377939 (E_RNA) where: Base-Base interactions energy: -330.101 where: short stacking energy: -123.025 Base-Backbone interact. energy: 2.509 local terms energy: -134.786519 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -429.871214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.871214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.198666 (E_RNA) where: Base-Base interactions energy: -325.756 where: short stacking energy: -111.577 Base-Backbone interact. energy: 1.712 local terms energy: -112.154616 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -28.521 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -394.002035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.002035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.918765 (E_RNA) where: Base-Base interactions energy: -287.283 where: short stacking energy: -106.270 Base-Backbone interact. energy: 0.337 local terms energy: -114.972873 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 7.917 (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: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -616.608067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.608067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.972993 (E_RNA) where: Base-Base interactions energy: -456.014 where: short stacking energy: -175.562 Base-Backbone interact. energy: -0.000 local terms energy: -160.959018 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -526.737720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.737720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.141263 (E_RNA) where: Base-Base interactions energy: -390.996 where: short stacking energy: -140.855 Base-Backbone interact. energy: -0.336 local terms energy: -136.809996 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 1.404 (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: 28 Temperature: 1.000000 Total energy: -531.537378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.537378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.122879 (E_RNA) where: Base-Base interactions energy: -393.871 where: short stacking energy: -140.334 Base-Backbone interact. energy: -0.331 local terms energy: -141.920454 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -533.122950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.122950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.309712 (E_RNA) where: Base-Base interactions energy: -395.216 where: short stacking energy: -138.198 Base-Backbone interact. energy: -0.593 local terms energy: -139.500880 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -34.848 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: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -510.745297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.745297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.920739 (E_RNA) where: Base-Base interactions energy: -373.591 where: short stacking energy: -131.451 Base-Backbone interact. energy: 0.186 local terms energy: -139.975217 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -519.628666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.628666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.445627 (E_RNA) where: Base-Base interactions energy: -384.512 where: short stacking energy: -140.409 Base-Backbone interact. energy: -0.078 local terms energy: -135.855245 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -37.624 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: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -503.610192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.610192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.695219 (E_RNA) where: Base-Base interactions energy: -373.996 where: short stacking energy: -143.847 Base-Backbone interact. energy: -0.083 local terms energy: -133.616659 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -435.445238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.445238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.057082 (E_RNA) where: Base-Base interactions energy: -323.832 where: short stacking energy: -110.531 Base-Backbone interact. energy: -1.195 local terms energy: -116.030145 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -438.633381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.633381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.474369 (E_RNA) where: Base-Base interactions energy: -329.590 where: short stacking energy: -123.049 Base-Backbone interact. energy: 2.760 local terms energy: -116.644741 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 4.841 (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: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -404.985360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.985360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.139944 (E_RNA) where: Base-Base interactions energy: -293.570 where: short stacking energy: -114.166 Base-Backbone interact. energy: 3.205 local terms energy: -123.774775 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: 9.155 (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: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -613.332213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.332213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.389284 (E_RNA) where: Base-Base interactions energy: -448.344 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.157 local terms energy: -164.889126 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.989 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: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -543.060843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.060843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.115076 (E_RNA) where: Base-Base interactions energy: -401.765 where: short stacking energy: -147.726 Base-Backbone interact. energy: -1.766 local terms energy: -142.584416 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -518.987466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.987466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.863110 (E_RNA) where: Base-Base interactions energy: -380.763 where: short stacking energy: -134.715 Base-Backbone interact. energy: 0.425 local terms energy: -141.525141 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -518.713413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.713413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.161666 (E_RNA) where: Base-Base interactions energy: -382.497 where: short stacking energy: -131.774 Base-Backbone interact. energy: 0.966 local terms energy: -139.631053 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -497.823561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.823561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.506038 (E_RNA) where: Base-Base interactions energy: -379.932 where: short stacking energy: -144.639 Base-Backbone interact. energy: 1.376 local terms energy: -121.950126 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -507.072286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.072286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.886960 (E_RNA) where: Base-Base interactions energy: -376.804 where: short stacking energy: -142.328 Base-Backbone interact. energy: 7.444 local terms energy: -139.526962 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -510.997916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.997916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.542907 (E_RNA) where: Base-Base interactions energy: -385.067 where: short stacking energy: -145.213 Base-Backbone interact. energy: 0.234 local terms energy: -126.709488 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -36.755 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: 29 Temperature: 1.250000 Total energy: -449.410192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.410192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.161515 (E_RNA) where: Base-Base interactions energy: -333.434 where: short stacking energy: -123.715 Base-Backbone interact. energy: -0.578 local terms energy: -120.149654 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -29.610 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -407.471888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.471888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.589492 (E_RNA) where: Base-Base interactions energy: -314.322 where: short stacking energy: -121.476 Base-Backbone interact. energy: 0.135 local terms energy: -106.403260 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: 13.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -419.767017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.767017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.527388 (E_RNA) where: Base-Base interactions energy: -317.802 where: short stacking energy: -112.170 Base-Backbone interact. energy: 0.441 local terms energy: -105.167147 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -615.886024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.886024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.179900 (E_RNA) where: Base-Base interactions energy: -447.362 where: short stacking energy: -172.606 Base-Backbone interact. energy: -0.002 local terms energy: -170.541201 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -536.394729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.394729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.134485 (E_RNA) where: Base-Base interactions energy: -396.443 where: short stacking energy: -152.145 Base-Backbone interact. energy: -0.442 local terms energy: -144.249260 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -518.144385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.144385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.503313 (E_RNA) where: Base-Base interactions energy: -394.236 where: short stacking energy: -141.087 Base-Backbone interact. energy: -0.124 local terms energy: -124.143453 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -534.935521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.935521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.314517 (E_RNA) where: Base-Base interactions energy: -396.689 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.049 local terms energy: -139.577089 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -39.499 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: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -512.164134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.164134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.008452 (E_RNA) where: Base-Base interactions energy: -375.841 where: short stacking energy: -137.675 Base-Backbone interact. energy: 0.461 local terms energy: -138.628971 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -492.926965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.926965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.285111 (E_RNA) where: Base-Base interactions energy: -362.110 where: short stacking energy: -138.139 Base-Backbone interact. energy: 1.564 local terms energy: -136.739041 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -515.058864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.058864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.668175 (E_RNA) where: Base-Base interactions energy: -384.567 where: short stacking energy: -148.979 Base-Backbone interact. energy: 0.616 local terms energy: -132.717055 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -433.084657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.084657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.783217 (E_RNA) where: Base-Base interactions energy: -324.299 where: short stacking energy: -109.377 Base-Backbone interact. energy: 0.647 local terms energy: -112.130606 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -410.532167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.532167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.742972 (E_RNA) where: Base-Base interactions energy: -299.251 where: short stacking energy: -110.104 Base-Backbone interact. energy: -0.037 local terms energy: -118.454694 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -398.771642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.771642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.910253 (E_RNA) where: Base-Base interactions energy: -299.207 where: short stacking energy: -112.685 Base-Backbone interact. energy: 2.941 local terms energy: -111.644977 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 9.139 (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: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -612.042661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.042661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.827633 (E_RNA) where: Base-Base interactions energy: -447.777 where: short stacking energy: -172.115 Base-Backbone interact. energy: -0.285 local terms energy: -164.765814 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.428 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: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -531.988648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.988648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.645192 (E_RNA) where: Base-Base interactions energy: -403.587 where: short stacking energy: -143.583 Base-Backbone interact. energy: 1.026 local terms energy: -130.084019 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -519.341136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.341136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.903388 (E_RNA) where: Base-Base interactions energy: -389.581 where: short stacking energy: -145.110 Base-Backbone interact. energy: -0.680 local terms energy: -133.642472 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -525.657719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.657719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.121155 (E_RNA) where: Base-Base interactions energy: -392.239 where: short stacking energy: -135.249 Base-Backbone interact. energy: 1.701 local terms energy: -138.583056 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -505.792110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.792110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.399748 (E_RNA) where: Base-Base interactions energy: -382.965 where: short stacking energy: -134.187 Base-Backbone interact. energy: -0.213 local terms energy: -124.221155 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -503.718404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.718404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.888513 (E_RNA) where: Base-Base interactions energy: -373.165 where: short stacking energy: -136.016 Base-Backbone interact. energy: 0.257 local terms energy: -131.981015 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -37.118 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: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -481.672703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.672703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.304566 (E_RNA) where: Base-Base interactions energy: -350.848 where: short stacking energy: -138.456 Base-Backbone interact. energy: 3.830 local terms energy: -139.286732 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 4.632 (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: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -421.886736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.886736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.372483 (E_RNA) where: Base-Base interactions energy: -320.104 where: short stacking energy: -116.283 Base-Backbone interact. energy: -0.026 local terms energy: -108.242157 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 6.486 (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: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -443.749344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.749344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.411396 (E_RNA) where: Base-Base interactions energy: -325.798 where: short stacking energy: -110.694 Base-Backbone interact. energy: 0.837 local terms energy: -124.450744 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 5.662 (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: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -401.973289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.973289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.161566 (E_RNA) where: Base-Base interactions energy: -302.330 where: short stacking energy: -123.235 Base-Backbone interact. energy: -1.625 local terms energy: -104.206930 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -29.474 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: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -606.387765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.387765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.583298 (E_RNA) where: Base-Base interactions energy: -448.742 where: short stacking energy: -173.805 Base-Backbone interact. energy: -0.004 local terms energy: -157.837102 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -49.863 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: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -536.656549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.656549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.083469 (E_RNA) where: Base-Base interactions energy: -400.810 where: short stacking energy: -147.560 Base-Backbone interact. energy: 3.463 local terms energy: -139.736771 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -536.157711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.157711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.568470 (E_RNA) where: Base-Base interactions energy: -389.481 where: short stacking energy: -146.844 Base-Backbone interact. energy: -0.936 local terms energy: -147.151215 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -39.342 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: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -511.324146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.324146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.146287 (E_RNA) where: Base-Base interactions energy: -380.457 where: short stacking energy: -135.126 Base-Backbone interact. energy: -2.516 local terms energy: -132.173805 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -526.066019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.066019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.233919 (E_RNA) where: Base-Base interactions energy: -385.728 where: short stacking energy: -141.619 Base-Backbone interact. energy: -0.260 local terms energy: -141.245875 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -500.847557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.847557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.295158 (E_RNA) where: Base-Base interactions energy: -386.867 where: short stacking energy: -137.716 Base-Backbone interact. energy: 4.085 local terms energy: -122.512636 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -35.062 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: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -497.120286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.120286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.483268 (E_RNA) where: Base-Base interactions energy: -367.937 where: short stacking energy: -134.559 Base-Backbone interact. energy: -0.162 local terms energy: -131.171824 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 1.363 (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: 32 Temperature: 1.250000 Total energy: -409.772748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.772748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.007140 (E_RNA) where: Base-Base interactions energy: -304.664 where: short stacking energy: -108.886 Base-Backbone interact. energy: 10.219 local terms energy: -121.561550 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -30.511 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: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -421.552436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.552436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.577030 (E_RNA) where: Base-Base interactions energy: -324.573 where: short stacking energy: -112.690 Base-Backbone interact. energy: 6.474 local terms energy: -109.477712 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -407.297468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.297468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.928975 (E_RNA) where: Base-Base interactions energy: -304.216 where: short stacking energy: -116.225 Base-Backbone interact. energy: -0.125 local terms energy: -109.587876 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 6.632 (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: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -613.422432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.422432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.833842 (E_RNA) where: Base-Base interactions energy: -451.221 where: short stacking energy: -171.358 Base-Backbone interact. energy: -0.124 local terms energy: -162.488569 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -48.518 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: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -542.806064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.806064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.032021 (E_RNA) where: Base-Base interactions energy: -392.349 where: short stacking energy: -140.276 Base-Backbone interact. energy: 4.714 local terms energy: -155.397315 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -518.419770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.419770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.749631 (E_RNA) where: Base-Base interactions energy: -401.295 where: short stacking energy: -142.684 Base-Backbone interact. energy: 3.414 local terms energy: -120.869034 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -540.505354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.505354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.312805 (E_RNA) where: Base-Base interactions energy: -396.420 where: short stacking energy: -149.052 Base-Backbone interact. energy: -0.712 local terms energy: -144.181224 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -529.409491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.409491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.229916 (E_RNA) where: Base-Base interactions energy: -395.681 where: short stacking energy: -140.657 Base-Backbone interact. energy: -0.734 local terms energy: -135.814953 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -499.310718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.310718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.230483 (E_RNA) where: Base-Base interactions energy: -365.218 where: short stacking energy: -135.854 Base-Backbone interact. energy: -1.020 local terms energy: -134.993016 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -35.974 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: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -508.377021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.377021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.398239 (E_RNA) where: Base-Base interactions energy: -384.090 where: short stacking energy: -145.579 Base-Backbone interact. energy: 2.018 local terms energy: -127.325963 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -37.627 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: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -441.930659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.930659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.860454 (E_RNA) where: Base-Base interactions energy: -326.163 where: short stacking energy: -125.983 Base-Backbone interact. energy: -0.985 local terms energy: -117.712509 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -27.291 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: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -391.158262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.158262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.439078 (E_RNA) where: Base-Base interactions energy: -284.206 where: short stacking energy: -104.706 Base-Backbone interact. energy: -1.931 local terms energy: -114.302643 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 9.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -425.338889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.338889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.827348 (E_RNA) where: Base-Base interactions energy: -317.159 where: short stacking energy: -109.314 Base-Backbone interact. energy: -0.124 local terms energy: -114.543525 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -25.307 Dist. restrs. and SS energy: 6.488 (S_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: 34 Temperature: 0.900000 Total energy: -614.043607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.043607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.185911 (E_RNA) where: Base-Base interactions energy: -442.269 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.813 local terms energy: -171.103514 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -543.558893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.558893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.745789 (E_RNA) where: Base-Base interactions energy: -399.881 where: short stacking energy: -150.673 Base-Backbone interact. energy: 5.605 local terms energy: -150.469396 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -41.051 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: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -539.684166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.684166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.332647 (E_RNA) where: Base-Base interactions energy: -400.744 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.291 local terms energy: -140.297915 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -37.061 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: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -520.243672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.243672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.013067 (E_RNA) where: Base-Base interactions energy: -399.559 where: short stacking energy: -137.596 Base-Backbone interact. energy: -0.200 local terms energy: -122.644202 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -30.670 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -513.500936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.500936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.203404 (E_RNA) where: Base-Base interactions energy: -381.894 where: short stacking energy: -141.346 Base-Backbone interact. energy: 5.002 local terms energy: -139.311660 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 2.702 (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: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -518.473087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.473087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.525135 (E_RNA) where: Base-Base interactions energy: -379.839 where: short stacking energy: -137.737 Base-Backbone interact. energy: -0.978 local terms energy: -140.708543 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -508.628340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.628340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.521473 (E_RNA) where: Base-Base interactions energy: -377.952 where: short stacking energy: -141.358 Base-Backbone interact. energy: 0.888 local terms energy: -133.457213 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 1.893 (S_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: 34 Temperature: 1.250000 Total energy: -437.053211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.053211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.973456 (E_RNA) where: Base-Base interactions energy: -327.368 where: short stacking energy: -117.627 Base-Backbone interact. energy: -1.161 local terms energy: -112.444168 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 3.920 (S_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: 34 Temperature: 1.300000 Total energy: -424.720492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.720492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.937370 (E_RNA) where: Base-Base interactions energy: -312.747 where: short stacking energy: -113.786 Base-Backbone interact. energy: -2.021 local terms energy: -117.169117 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -371.472058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.472058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.553242 (E_RNA) where: Base-Base interactions energy: -273.538 where: short stacking energy: -105.454 Base-Backbone interact. energy: 2.189 local terms energy: -110.204322 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 10.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -612.010650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.010650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.258487 (E_RNA) where: Base-Base interactions energy: -448.120 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.003 local terms energy: -164.455204 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -549.236963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.236963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.380861 (E_RNA) where: Base-Base interactions energy: -397.945 where: short stacking energy: -148.365 Base-Backbone interact. energy: -0.410 local terms energy: -152.025618 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -39.171 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: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -532.175316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.175316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.225461 (E_RNA) where: Base-Base interactions energy: -395.911 where: short stacking energy: -146.903 Base-Backbone interact. energy: -1.146 local terms energy: -137.168738 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 2.050 (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: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -519.055722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.055722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.675973 (E_RNA) where: Base-Base interactions energy: -388.651 where: short stacking energy: -131.918 Base-Backbone interact. energy: -0.128 local terms energy: -130.897169 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -510.810252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.810252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.769077 (E_RNA) where: Base-Base interactions energy: -387.835 where: short stacking energy: -140.788 Base-Backbone interact. energy: 0.603 local terms energy: -124.536978 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -36.013 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: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -527.970714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.970714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.573628 (E_RNA) where: Base-Base interactions energy: -390.976 where: short stacking energy: -138.598 Base-Backbone interact. energy: -1.059 local terms energy: -136.539085 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -513.136733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.136733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.049716 (E_RNA) where: Base-Base interactions energy: -376.848 where: short stacking energy: -137.491 Base-Backbone interact. energy: -0.484 local terms energy: -138.717702 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -444.128137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.128137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.308275 (E_RNA) where: Base-Base interactions energy: -321.875 where: short stacking energy: -110.288 Base-Backbone interact. energy: 0.393 local terms energy: -126.826098 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 4.180 (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: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -425.266259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.266259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.873009 (E_RNA) where: Base-Base interactions energy: -318.624 where: short stacking energy: -110.704 Base-Backbone interact. energy: 1.913 local terms energy: -112.162971 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -360.316771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.316771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.616944 (E_RNA) where: Base-Base interactions energy: -269.320 where: short stacking energy: -99.190 Base-Backbone interact. energy: 1.020 local terms energy: -104.316515 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 12.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -599.067964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.067964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.223574 (E_RNA) where: Base-Base interactions energy: -441.353 where: short stacking energy: -169.164 Base-Backbone interact. energy: -0.196 local terms energy: -157.674528 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -548.291077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.291077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.289403 (E_RNA) where: Base-Base interactions energy: -400.716 where: short stacking energy: -145.751 Base-Backbone interact. energy: -0.474 local terms energy: -148.099295 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -540.449662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.449662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.065123 (E_RNA) where: Base-Base interactions energy: -400.741 where: short stacking energy: -149.968 Base-Backbone interact. energy: -1.160 local terms energy: -141.164263 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -527.348176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.348176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.216128 (E_RNA) where: Base-Base interactions energy: -393.058 where: short stacking energy: -145.938 Base-Backbone interact. energy: -0.489 local terms energy: -135.669469 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -526.138228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.138228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.890082 (E_RNA) where: Base-Base interactions energy: -397.347 where: short stacking energy: -144.113 Base-Backbone interact. energy: 0.304 local terms energy: -133.847483 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -500.943808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.943808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.795491 (E_RNA) where: Base-Base interactions energy: -378.984 where: short stacking energy: -142.125 Base-Backbone interact. energy: 0.929 local terms energy: -123.741187 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -31.684 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: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -490.566489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.566489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.858538 (E_RNA) where: Base-Base interactions energy: -366.898 where: short stacking energy: -139.517 Base-Backbone interact. energy: -0.887 local terms energy: -128.072703 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -461.654065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.654065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.555285 (E_RNA) where: Base-Base interactions energy: -355.034 where: short stacking energy: -130.190 Base-Backbone interact. energy: 0.411 local terms energy: -111.932983 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 4.901 (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: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -441.397613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.397613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.947735 (E_RNA) where: Base-Base interactions energy: -329.899 where: short stacking energy: -119.368 Base-Backbone interact. energy: -0.113 local terms energy: -118.935110 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -377.308152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.308152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.786665 (E_RNA) where: Base-Base interactions energy: -275.339 where: short stacking energy: -105.649 Base-Backbone interact. energy: 1.004 local terms energy: -115.451268 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 12.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -610.142256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.142256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.461161 (E_RNA) where: Base-Base interactions energy: -446.076 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.571 local terms energy: -163.813490 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -50.419 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: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -548.566354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.566354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.054106 (E_RNA) where: Base-Base interactions energy: -405.992 where: short stacking energy: -150.106 Base-Backbone interact. energy: -0.236 local terms energy: -144.826105 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -37.768 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: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -533.152260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.152260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.839613 (E_RNA) where: Base-Base interactions energy: -391.387 where: short stacking energy: -147.856 Base-Backbone interact. energy: 2.034 local terms energy: -145.486511 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -36.756 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: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -546.985957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.985957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.588280 (E_RNA) where: Base-Base interactions energy: -416.552 where: short stacking energy: -152.206 Base-Backbone interact. energy: 1.316 local terms energy: -132.351959 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -37.542 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: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -515.733697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.733697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.777326 (E_RNA) where: Base-Base interactions energy: -386.494 where: short stacking energy: -136.654 Base-Backbone interact. energy: -0.222 local terms energy: -131.060947 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 2.044 (S_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: 37 Temperature: 1.150000 Total energy: -509.115780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.115780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.365915 (E_RNA) where: Base-Base interactions energy: -374.370 where: short stacking energy: -135.784 Base-Backbone interact. energy: -1.284 local terms energy: -146.712108 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 13.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -492.604397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.604397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.337516 (E_RNA) where: Base-Base interactions energy: -378.829 where: short stacking energy: -136.078 Base-Backbone interact. energy: -0.340 local terms energy: -114.169202 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -459.405599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.405599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.649657 (E_RNA) where: Base-Base interactions energy: -339.073 where: short stacking energy: -121.391 Base-Backbone interact. energy: -0.933 local terms energy: -124.643723 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -428.842531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.842531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.116947 (E_RNA) where: Base-Base interactions energy: -318.809 where: short stacking energy: -112.907 Base-Backbone interact. energy: 2.876 local terms energy: -116.183481 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 3.274 (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: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -369.802571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.802571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.529538 (E_RNA) where: Base-Base interactions energy: -280.342 where: short stacking energy: -105.220 Base-Backbone interact. energy: 1.983 local terms energy: -105.170551 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -22.922 Dist. restrs. and SS energy: 13.727 (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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -608.084104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.084104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.184053 (E_RNA) where: Base-Base interactions energy: -443.684 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.207 local terms energy: -164.292971 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -542.066805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.066805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.908841 (E_RNA) where: Base-Base interactions energy: -397.761 where: short stacking energy: -149.498 Base-Backbone interact. energy: 0.719 local terms energy: -145.866305 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -543.995580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.995580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.143954 (E_RNA) where: Base-Base interactions energy: -412.937 where: short stacking energy: -152.013 Base-Backbone interact. energy: 0.518 local terms energy: -131.724600 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -523.998455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.998455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.772120 (E_RNA) where: Base-Base interactions energy: -378.673 where: short stacking energy: -140.754 Base-Backbone interact. energy: -0.092 local terms energy: -147.007324 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -511.184209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.184209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.229560 (E_RNA) where: Base-Base interactions energy: -376.278 where: short stacking energy: -139.976 Base-Backbone interact. energy: -1.013 local terms energy: -140.938637 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 7.045 (S_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: 38 Temperature: 1.150000 Total energy: -511.154723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.154723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.707491 (E_RNA) where: Base-Base interactions energy: -375.647 where: short stacking energy: -134.576 Base-Backbone interact. energy: -0.293 local terms energy: -139.767902 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -485.231780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.231780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.340045 (E_RNA) where: Base-Base interactions energy: -366.657 where: short stacking energy: -133.853 Base-Backbone interact. energy: 0.601 local terms energy: -120.283634 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: -33.929 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: 38 Temperature: 1.250000 Total energy: -455.880405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.880405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.930100 (E_RNA) where: Base-Base interactions energy: -326.700 where: short stacking energy: -112.779 Base-Backbone interact. energy: 1.345 local terms energy: -136.574855 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -420.001338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.001338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.385715 (E_RNA) where: Base-Base interactions energy: -316.325 where: short stacking energy: -110.758 Base-Backbone interact. energy: 0.775 local terms energy: -107.836050 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 3.384 (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: 38 Temperature: 1.350000 Total energy: -415.103540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.103540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.978648 (E_RNA) where: Base-Base interactions energy: -313.855 where: short stacking energy: -112.145 Base-Backbone interact. energy: 0.591 local terms energy: -108.714296 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -612.157606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.157606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.449693 (E_RNA) where: Base-Base interactions energy: -445.778 where: short stacking energy: -176.120 Base-Backbone interact. energy: -0.157 local terms energy: -166.515166 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.175 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: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -551.167727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.167727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.802195 (E_RNA) where: Base-Base interactions energy: -406.264 where: short stacking energy: -153.294 Base-Backbone interact. energy: 2.048 local terms energy: -147.586591 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -38.438 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: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -538.210945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.210945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.631088 (E_RNA) where: Base-Base interactions energy: -393.304 where: short stacking energy: -149.472 Base-Backbone interact. energy: -0.400 local terms energy: -144.926310 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -36.675 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: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -513.518935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.518935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.180458 (E_RNA) where: Base-Base interactions energy: -389.389 where: short stacking energy: -142.769 Base-Backbone interact. energy: -1.866 local terms energy: -125.925423 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -36.114 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: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -517.330104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.330104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.102657 (E_RNA) where: Base-Base interactions energy: -388.566 where: short stacking energy: -146.221 Base-Backbone interact. energy: 2.727 local terms energy: -133.262966 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -36.764 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: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -533.515830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.515830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.939332 (E_RNA) where: Base-Base interactions energy: -389.593 where: short stacking energy: -140.922 Base-Backbone interact. energy: -0.029 local terms energy: -147.316688 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -489.749977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.749977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.501786 (E_RNA) where: Base-Base interactions energy: -376.255 where: short stacking energy: -134.866 Base-Backbone interact. energy: 0.731 local terms energy: -117.977448 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 3.752 (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: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -439.851712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.851712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.293393 (E_RNA) where: Base-Base interactions energy: -329.623 where: short stacking energy: -119.497 Base-Backbone interact. energy: -0.112 local terms energy: -115.557867 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -426.284483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.284483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.754916 (E_RNA) where: Base-Base interactions energy: -316.007 where: short stacking energy: -116.315 Base-Backbone interact. energy: 0.497 local terms energy: -115.245286 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -392.664997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.664997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.778777 (E_RNA) where: Base-Base interactions energy: -307.535 where: short stacking energy: -109.554 Base-Backbone interact. energy: 1.048 local terms energy: -98.291441 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 12.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -606.188767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.188767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.413477 (E_RNA) where: Base-Base interactions energy: -443.704 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.006 local terms energy: -162.703342 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -558.970762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.970762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.804042 (E_RNA) where: Base-Base interactions energy: -409.112 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.032 local terms energy: -150.660498 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -535.574208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.574208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.196459 (E_RNA) where: Base-Base interactions energy: -403.111 where: short stacking energy: -150.847 Base-Backbone interact. energy: 1.979 local terms energy: -137.064229 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -37.994 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: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -526.596592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.596592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.033676 (E_RNA) where: Base-Base interactions energy: -391.428 where: short stacking energy: -141.342 Base-Backbone interact. energy: 1.280 local terms energy: -136.885572 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -543.361199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.361199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.469325 (E_RNA) where: Base-Base interactions energy: -406.460 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.388 local terms energy: -139.620815 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -519.788491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.788491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.704454 (E_RNA) where: Base-Base interactions energy: -375.219 where: short stacking energy: -139.895 Base-Backbone interact. energy: -0.503 local terms energy: -145.983071 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -498.013478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.013478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.275534 (E_RNA) where: Base-Base interactions energy: -377.772 where: short stacking energy: -138.476 Base-Backbone interact. energy: -0.119 local terms energy: -121.445601 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -420.217373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.217373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.505903 (E_RNA) where: Base-Base interactions energy: -307.932 where: short stacking energy: -108.619 Base-Backbone interact. energy: 1.151 local terms energy: -117.724875 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -453.657956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.657956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.947738 (E_RNA) where: Base-Base interactions energy: -334.213 where: short stacking energy: -116.348 Base-Backbone interact. energy: 2.245 local terms energy: -127.979674 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -433.074610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.074610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.932943 (E_RNA) where: Base-Base interactions energy: -339.495 where: short stacking energy: -123.561 Base-Backbone interact. energy: 6.282 local terms energy: -103.720287 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -613.435625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.435625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.609295 (E_RNA) where: Base-Base interactions energy: -450.855 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.365 local terms energy: -162.889403 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.174 (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: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -561.218207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.218207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.790080 (E_RNA) where: Base-Base interactions energy: -415.709 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.596 local terms energy: -145.484240 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -37.415 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: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -544.155653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.155653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.704056 (E_RNA) where: Base-Base interactions energy: -395.023 where: short stacking energy: -147.751 Base-Backbone interact. energy: -0.421 local terms energy: -151.260205 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -546.901713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.901713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.287821 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -153.365 Base-Backbone interact. energy: 1.521 local terms energy: -134.286870 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -528.087347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.087347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.695097 (E_RNA) where: Base-Base interactions energy: -384.100 where: short stacking energy: -149.657 Base-Backbone interact. energy: 3.443 local terms energy: -150.037322 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -37.576 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: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -503.671994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.671994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.376123 (E_RNA) where: Base-Base interactions energy: -378.212 where: short stacking energy: -132.317 Base-Backbone interact. energy: -0.068 local terms energy: -126.096663 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -30.425 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: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -494.914579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.914579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.924674 (E_RNA) where: Base-Base interactions energy: -370.170 where: short stacking energy: -131.605 Base-Backbone interact. energy: -0.128 local terms energy: -126.626937 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -443.820114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.820114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.071271 (E_RNA) where: Base-Base interactions energy: -325.211 where: short stacking energy: -120.439 Base-Backbone interact. energy: 2.263 local terms energy: -127.123317 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -425.094648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.094648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.690544 (E_RNA) where: Base-Base interactions energy: -317.381 where: short stacking energy: -118.545 Base-Backbone interact. energy: 0.384 local terms energy: -111.692853 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -24.168 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: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -396.535114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.535114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.016812 (E_RNA) where: Base-Base interactions energy: -296.218 where: short stacking energy: -112.454 Base-Backbone interact. energy: 0.074 local terms energy: -107.873305 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -24.529 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -578.427059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.427059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.707215 (E_RNA) where: Base-Base interactions energy: -423.477 where: short stacking energy: -153.300 Base-Backbone interact. energy: 1.857 local terms energy: -157.086472 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -602.814516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.814516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.025637 (E_RNA) where: Base-Base interactions energy: -437.577 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.001 local terms energy: -165.448129 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -50.874 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: 42 Temperature: 1.000000 Total energy: -547.076164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.076164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.028475 (E_RNA) where: Base-Base interactions energy: -405.740 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.175 local terms energy: -142.113904 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -538.802200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.802200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.927328 (E_RNA) where: Base-Base interactions energy: -403.585 where: short stacking energy: -148.442 Base-Backbone interact. energy: -1.545 local terms energy: -137.797836 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -528.614883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.614883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.768950 (E_RNA) where: Base-Base interactions energy: -397.606 where: short stacking energy: -141.348 Base-Backbone interact. energy: 0.325 local terms energy: -132.488065 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -524.381513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.381513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.168039 (E_RNA) where: Base-Base interactions energy: -396.550 where: short stacking energy: -139.663 Base-Backbone interact. energy: -0.763 local terms energy: -127.854872 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -487.542853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.542853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.696708 (E_RNA) where: Base-Base interactions energy: -370.606 where: short stacking energy: -133.585 Base-Backbone interact. energy: 0.171 local terms energy: -119.261253 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -476.357880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.357880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.334792 (E_RNA) where: Base-Base interactions energy: -348.754 where: short stacking energy: -127.826 Base-Backbone interact. energy: 1.408 local terms energy: -131.989009 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -410.923510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.923510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.602892 (E_RNA) where: Base-Base interactions energy: -308.598 where: short stacking energy: -111.624 Base-Backbone interact. energy: -0.111 local terms energy: -105.894412 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -24.522 Dist. restrs. and SS energy: 3.679 (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: 42 Temperature: 1.350000 Total energy: -386.451431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.451431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.877105 (E_RNA) where: Base-Base interactions energy: -298.350 where: short stacking energy: -105.887 Base-Backbone interact. energy: -0.226 local terms energy: -97.300506 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 9.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -573.106040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.106040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.290149 (E_RNA) where: Base-Base interactions energy: -420.325 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.529 local terms energy: -152.436164 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -39.325 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: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -610.509791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.509791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.245900 (E_RNA) where: Base-Base interactions energy: -442.034 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.002 local terms energy: -169.210204 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -555.391057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.391057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.323641 (E_RNA) where: Base-Base interactions energy: -403.202 where: short stacking energy: -157.374 Base-Backbone interact. energy: -1.903 local terms energy: -153.218307 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -40.281 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: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -539.714451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.714451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.070342 (E_RNA) where: Base-Base interactions energy: -399.617 where: short stacking energy: -143.738 Base-Backbone interact. energy: -1.330 local terms energy: -139.124085 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -38.823 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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -526.713508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.713508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.652799 (E_RNA) where: Base-Base interactions energy: -390.406 where: short stacking energy: -150.464 Base-Backbone interact. energy: 1.238 local terms energy: -141.484206 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -39.955 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: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -516.350703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.350703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.232460 (E_RNA) where: Base-Base interactions energy: -391.799 where: short stacking energy: -140.001 Base-Backbone interact. energy: 0.697 local terms energy: -126.130040 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -30.758 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: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -477.598964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.598964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.614999 (E_RNA) where: Base-Base interactions energy: -355.830 where: short stacking energy: -126.633 Base-Backbone interact. energy: 0.300 local terms energy: -125.084851 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -33.099 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: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -408.539989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.539989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.620989 (E_RNA) where: Base-Base interactions energy: -307.144 where: short stacking energy: -111.076 Base-Backbone interact. energy: 1.978 local terms energy: -110.455147 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 7.081 (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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -477.645647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.645647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.934764 (E_RNA) where: Base-Base interactions energy: -352.241 where: short stacking energy: -124.268 Base-Backbone interact. energy: 0.826 local terms energy: -131.519623 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -405.614007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.614007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.246034 (E_RNA) where: Base-Base interactions energy: -302.045 where: short stacking energy: -114.678 Base-Backbone interact. energy: 6.187 local terms energy: -117.387815 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 7.632 (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: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -614.457414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.457414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.904577 (E_RNA) where: Base-Base interactions energy: -451.047 where: short stacking energy: -173.963 Base-Backbone interact. energy: -0.163 local terms energy: -163.693873 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -554.654718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.654718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.294840 (E_RNA) where: Base-Base interactions energy: -410.514 where: short stacking energy: -147.943 Base-Backbone interact. energy: -0.214 local terms energy: -144.566758 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -558.050750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.050750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.757704 (E_RNA) where: Base-Base interactions energy: -406.152 where: short stacking energy: -146.135 Base-Backbone interact. energy: -0.102 local terms energy: -156.503739 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 4.707 (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: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -540.690551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.690551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.386872 (E_RNA) where: Base-Base interactions energy: -407.299 where: short stacking energy: -149.706 Base-Backbone interact. energy: -0.013 local terms energy: -134.074529 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -35.943 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: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -521.724371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.724371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.733189 (E_RNA) where: Base-Base interactions energy: -387.240 where: short stacking energy: -138.678 Base-Backbone interact. energy: -0.208 local terms energy: -135.285131 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -506.895109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.895109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.589190 (E_RNA) where: Base-Base interactions energy: -378.581 where: short stacking energy: -147.385 Base-Backbone interact. energy: 3.270 local terms energy: -138.278060 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 6.694 (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: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -468.185735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.185735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.661627 (E_RNA) where: Base-Base interactions energy: -345.319 where: short stacking energy: -132.703 Base-Backbone interact. energy: -0.116 local terms energy: -126.226597 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -30.714 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: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -393.348872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.348872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.840185 (E_RNA) where: Base-Base interactions energy: -305.151 where: short stacking energy: -108.326 Base-Backbone interact. energy: -0.910 local terms energy: -102.779070 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 15.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -473.884311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.884311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.276657 (E_RNA) where: Base-Base interactions energy: -366.873 where: short stacking energy: -126.065 Base-Backbone interact. energy: 0.023 local terms energy: -108.427352 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -410.064363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.064363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.523802 (E_RNA) where: Base-Base interactions energy: -304.694 where: short stacking energy: -114.309 Base-Backbone interact. energy: 2.308 local terms energy: -115.137675 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -619.882103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.882103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.233130 (E_RNA) where: Base-Base interactions energy: -447.759 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.559 local terms energy: -171.914685 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -567.108925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.108925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.421203 (E_RNA) where: Base-Base interactions energy: -420.837 where: short stacking energy: -153.305 Base-Backbone interact. energy: 1.892 local terms energy: -148.476744 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -37.138 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: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -556.266580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.266580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.514865 (E_RNA) where: Base-Base interactions energy: -414.569 where: short stacking energy: -151.202 Base-Backbone interact. energy: 1.326 local terms energy: -143.271927 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -38.231 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: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -535.317912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.317912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.398188 (E_RNA) where: Base-Base interactions energy: -394.345 where: short stacking energy: -135.739 Base-Backbone interact. energy: 0.558 local terms energy: -142.611334 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -533.166027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.166027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.483181 (E_RNA) where: Base-Base interactions energy: -406.149 where: short stacking energy: -144.883 Base-Backbone interact. energy: 0.854 local terms energy: -128.187423 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -32.916 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: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -512.809656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.809656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.707886 (E_RNA) where: Base-Base interactions energy: -386.101 where: short stacking energy: -146.444 Base-Backbone interact. energy: 1.343 local terms energy: -136.949063 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 8.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -464.206252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.206252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.546182 (E_RNA) where: Base-Base interactions energy: -348.442 where: short stacking energy: -119.572 Base-Backbone interact. energy: -0.377 local terms energy: -118.727313 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -494.358703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.358703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.917382 (E_RNA) where: Base-Base interactions energy: -370.871 where: short stacking energy: -135.198 Base-Backbone interact. energy: -1.057 local terms energy: -123.990006 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -455.977779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.977779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.920364 (E_RNA) where: Base-Base interactions energy: -342.153 where: short stacking energy: -122.165 Base-Backbone interact. energy: 0.522 local terms energy: -118.288869 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -414.254691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.254691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.726564 (E_RNA) where: Base-Base interactions energy: -322.586 where: short stacking energy: -117.504 Base-Backbone interact. energy: 6.189 local terms energy: -103.330126 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -582.374566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.374566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.117515 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.521 local terms energy: -153.271156 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -39.004 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: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -600.959034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.959034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.580085 (E_RNA) where: Base-Base interactions energy: -441.178 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.505 local terms energy: -159.896950 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -49.014 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: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -549.746611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.746611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.793670 (E_RNA) where: Base-Base interactions energy: -403.057 where: short stacking energy: -150.857 Base-Backbone interact. energy: 1.576 local terms energy: -150.312536 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -545.523319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.523319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.197961 (E_RNA) where: Base-Base interactions energy: -408.420 where: short stacking energy: -145.132 Base-Backbone interact. energy: 3.288 local terms energy: -141.066323 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -39.088 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: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -516.276377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.276377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.427826 (E_RNA) where: Base-Base interactions energy: -370.358 where: short stacking energy: -140.832 Base-Backbone interact. energy: -0.566 local terms energy: -148.503283 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -520.818962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.818962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.992826 (E_RNA) where: Base-Base interactions energy: -386.948 where: short stacking energy: -140.922 Base-Backbone interact. energy: 2.332 local terms energy: -137.377574 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -511.174458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.174458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.715193 (E_RNA) where: Base-Base interactions energy: -377.483 where: short stacking energy: -138.279 Base-Backbone interact. energy: 3.529 local terms energy: -140.761386 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -472.603740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.603740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.301214 (E_RNA) where: Base-Base interactions energy: -362.476 where: short stacking energy: -130.481 Base-Backbone interact. energy: 0.032 local terms energy: -112.858014 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -436.786746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.786746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.201492 (E_RNA) where: Base-Base interactions energy: -323.212 where: short stacking energy: -122.773 Base-Backbone interact. energy: 1.124 local terms energy: -119.113613 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -407.684985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.684985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.708090 (E_RNA) where: Base-Base interactions energy: -292.980 where: short stacking energy: -105.801 Base-Backbone interact. energy: -0.579 local terms energy: -119.149255 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 5.023 (S_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: 47 Temperature: 0.900000 Total energy: -574.100384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.100384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.884672 (E_RNA) where: Base-Base interactions energy: -416.578 where: short stacking energy: -148.319 Base-Backbone interact. energy: 2.059 local terms energy: -160.366162 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -39.892 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: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -567.887845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.887845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.058609 (E_RNA) where: Base-Base interactions energy: -416.628 where: short stacking energy: -152.310 Base-Backbone interact. energy: 0.936 local terms energy: -152.366702 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -595.219317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.219317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.559289 (E_RNA) where: Base-Base interactions energy: -435.911 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.001 local terms energy: -159.647117 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -50.049 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: 47 Temperature: 1.050000 Total energy: -556.424154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.424154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.944334 (E_RNA) where: Base-Base interactions energy: -424.354 where: short stacking energy: -154.274 Base-Backbone interact. energy: 1.615 local terms energy: -134.206163 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -511.804431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.804431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.260949 (E_RNA) where: Base-Base interactions energy: -376.652 where: short stacking energy: -135.687 Base-Backbone interact. energy: -0.718 local terms energy: -139.890736 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -517.297139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.297139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.854538 (E_RNA) where: Base-Base interactions energy: -385.887 where: short stacking energy: -134.288 Base-Backbone interact. energy: -1.488 local terms energy: -130.479034 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -34.799 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: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -496.712125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.712125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.645844 (E_RNA) where: Base-Base interactions energy: -382.188 where: short stacking energy: -133.882 Base-Backbone interact. energy: -1.395 local terms energy: -116.062236 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -453.465306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.465306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.837626 (E_RNA) where: Base-Base interactions energy: -344.528 where: short stacking energy: -117.560 Base-Backbone interact. energy: 1.478 local terms energy: -111.788203 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -29.247 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -431.162432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.162432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.459046 (E_RNA) where: Base-Base interactions energy: -324.731 where: short stacking energy: -117.311 Base-Backbone interact. energy: -0.348 local terms energy: -112.031415 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -414.527417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.527417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.558362 (E_RNA) where: Base-Base interactions energy: -320.005 where: short stacking energy: -109.781 Base-Backbone interact. energy: 1.986 local terms energy: -100.538967 where: bonds (distance) C4'-P energy: -6.176 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -565.698511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.698511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.433544 (E_RNA) where: Base-Base interactions energy: -414.062 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.081 local terms energy: -152.290839 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -564.847030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.847030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.936863 (E_RNA) where: Base-Base interactions energy: -419.286 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.843 local terms energy: -145.808513 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -600.096136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.096136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.385569 (E_RNA) where: Base-Base interactions energy: -443.569 where: short stacking energy: -168.774 Base-Backbone interact. energy: -0.437 local terms energy: -157.496482 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -556.952331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.952331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.733158 (E_RNA) where: Base-Base interactions energy: -408.988 where: short stacking energy: -148.742 Base-Backbone interact. energy: 0.611 local terms energy: -149.355804 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -534.458154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.458154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.523650 (E_RNA) where: Base-Base interactions energy: -396.893 where: short stacking energy: -143.174 Base-Backbone interact. energy: 0.843 local terms energy: -139.474256 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -516.429625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.429625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.664888 (E_RNA) where: Base-Base interactions energy: -391.278 where: short stacking energy: -145.374 Base-Backbone interact. energy: -0.808 local terms energy: -126.578697 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -39.827 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: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -499.402705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.402705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.720954 (E_RNA) where: Base-Base interactions energy: -377.976 where: short stacking energy: -130.887 Base-Backbone interact. energy: -0.151 local terms energy: -123.593640 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -468.175459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.175459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.353552 (E_RNA) where: Base-Base interactions energy: -353.436 where: short stacking energy: -125.068 Base-Backbone interact. energy: 0.754 local terms energy: -120.670710 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -26.990 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -409.128575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.128575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.262203 (E_RNA) where: Base-Base interactions energy: -301.678 where: short stacking energy: -106.106 Base-Backbone interact. energy: 1.272 local terms energy: -114.856379 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -430.348974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.348974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.709544 (E_RNA) where: Base-Base interactions energy: -329.231 where: short stacking energy: -118.297 Base-Backbone interact. energy: 1.069 local terms energy: -104.547731 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -559.253509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.253509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.509553 (E_RNA) where: Base-Base interactions energy: -408.154 where: short stacking energy: -152.561 Base-Backbone interact. energy: 0.018 local terms energy: -151.373384 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -598.669795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.669795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.780645 (E_RNA) where: Base-Base interactions energy: -444.738 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.005 local terms energy: -154.572190 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -557.758618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.758618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.340766 (E_RNA) where: Base-Base interactions energy: -412.473 where: short stacking energy: -150.351 Base-Backbone interact. energy: -0.967 local terms energy: -144.901536 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -547.329566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.329566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.358709 (E_RNA) where: Base-Base interactions energy: -403.482 where: short stacking energy: -150.941 Base-Backbone interact. energy: -0.994 local terms energy: -143.882739 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -541.227711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.227711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.212584 (E_RNA) where: Base-Base interactions energy: -399.844 where: short stacking energy: -148.049 Base-Backbone interact. energy: 1.403 local terms energy: -143.771769 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -39.627 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: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -510.764607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.764607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.625211 (E_RNA) where: Base-Base interactions energy: -386.040 where: short stacking energy: -142.055 Base-Backbone interact. energy: 2.210 local terms energy: -132.795795 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 5.861 (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: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -505.718933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.718933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.624860 (E_RNA) where: Base-Base interactions energy: -375.344 where: short stacking energy: -140.851 Base-Backbone interact. energy: -0.988 local terms energy: -134.292678 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -456.217469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.217469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.416980 (E_RNA) where: Base-Base interactions energy: -349.463 where: short stacking energy: -135.317 Base-Backbone interact. energy: 2.753 local terms energy: -116.707163 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 7.200 (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: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -410.187580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.187580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.512145 (E_RNA) where: Base-Base interactions energy: -308.776 where: short stacking energy: -101.312 Base-Backbone interact. energy: 0.850 local terms energy: -108.585928 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -432.541562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.541562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.448877 (E_RNA) where: Base-Base interactions energy: -323.078 where: short stacking energy: -105.623 Base-Backbone interact. energy: -0.056 local terms energy: -114.189614 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -26.752 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -605.869240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.869240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.128028 (E_RNA) where: Base-Base interactions energy: -445.482 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.885 local terms energy: -161.491375 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -571.171958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.171958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.358960 (E_RNA) where: Base-Base interactions energy: -420.872 where: short stacking energy: -156.847 Base-Backbone interact. energy: 2.391 local terms energy: -152.877202 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -553.022047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.022047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.005182 (E_RNA) where: Base-Base interactions energy: -407.577 where: short stacking energy: -144.074 Base-Backbone interact. energy: -0.601 local terms energy: -145.827041 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -556.529367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.529367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.749183 (E_RNA) where: Base-Base interactions energy: -410.304 where: short stacking energy: -148.545 Base-Backbone interact. energy: 0.737 local terms energy: -147.182840 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -552.229076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.229076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.145123 (E_RNA) where: Base-Base interactions energy: -411.041 where: short stacking energy: -156.076 Base-Backbone interact. energy: -0.777 local terms energy: -141.326994 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -499.715860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.715860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.523324 (E_RNA) where: Base-Base interactions energy: -369.126 where: short stacking energy: -132.477 Base-Backbone interact. energy: 0.171 local terms energy: -133.568250 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -498.172218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.172218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.858788 (E_RNA) where: Base-Base interactions energy: -380.798 where: short stacking energy: -133.881 Base-Backbone interact. energy: 1.009 local terms energy: -124.069455 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -466.370510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.370510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.701027 (E_RNA) where: Base-Base interactions energy: -344.602 where: short stacking energy: -124.891 Base-Backbone interact. energy: -0.578 local terms energy: -126.521883 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -422.059956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.059956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.160304 (E_RNA) where: Base-Base interactions energy: -314.020 where: short stacking energy: -121.356 Base-Backbone interact. energy: -0.257 local terms energy: -117.883260 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 10.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -371.763960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.763960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.655482 (E_RNA) where: Base-Base interactions energy: -275.321 where: short stacking energy: -99.337 Base-Backbone interact. energy: -0.408 local terms energy: -100.926387 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 4.892 (S_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: 51 Temperature: 0.900000 Total energy: -610.195296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.195296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.387563 (E_RNA) where: Base-Base interactions energy: -451.818 where: short stacking energy: -173.022 Base-Backbone interact. energy: -0.241 local terms energy: -158.329042 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -48.590 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: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -561.374449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.374449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.820591 (E_RNA) where: Base-Base interactions energy: -415.820 where: short stacking energy: -152.055 Base-Backbone interact. energy: 0.984 local terms energy: -146.984559 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -41.896 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: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -551.894067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.894067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.398234 (E_RNA) where: Base-Base interactions energy: -408.002 where: short stacking energy: -148.328 Base-Backbone interact. energy: -0.495 local terms energy: -144.901416 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -559.001661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.001661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.525113 (E_RNA) where: Base-Base interactions energy: -408.376 where: short stacking energy: -155.397 Base-Backbone interact. energy: -1.337 local terms energy: -149.812118 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -554.420001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.420001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.119938 (E_RNA) where: Base-Base interactions energy: -409.702 where: short stacking energy: -148.695 Base-Backbone interact. energy: 0.034 local terms energy: -145.451207 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -39.207 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: 51 Temperature: 1.150000 Total energy: -522.608322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.608322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.810742 (E_RNA) where: Base-Base interactions energy: -382.543 where: short stacking energy: -142.682 Base-Backbone interact. energy: -1.274 local terms energy: -143.993189 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -506.472140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.472140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.622676 (E_RNA) where: Base-Base interactions energy: -381.195 where: short stacking energy: -138.445 Base-Backbone interact. energy: 1.199 local terms energy: -133.973306 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -463.957121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.957121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.346215 (E_RNA) where: Base-Base interactions energy: -342.232 where: short stacking energy: -123.528 Base-Backbone interact. energy: 4.718 local terms energy: -128.832257 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -453.654726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.654726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.188482 (E_RNA) where: Base-Base interactions energy: -339.273 where: short stacking energy: -127.777 Base-Backbone interact. energy: 0.138 local terms energy: -118.053308 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -348.176210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.176210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.877537 (E_RNA) where: Base-Base interactions energy: -264.814 where: short stacking energy: -92.691 Base-Backbone interact. energy: 3.784 local terms energy: -100.846788 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 13.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -609.940263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.940263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.042285 (E_RNA) where: Base-Base interactions energy: -442.383 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.257 local terms energy: -167.402196 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -566.863187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.863187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.341140 (E_RNA) where: Base-Base interactions energy: -412.037 where: short stacking energy: -148.544 Base-Backbone interact. energy: -1.415 local terms energy: -153.889398 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -566.321098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.321098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.541319 (E_RNA) where: Base-Base interactions energy: -410.052 where: short stacking energy: -149.549 Base-Backbone interact. energy: 3.003 local terms energy: -159.492060 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -40.834 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: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -544.541765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.541765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.616249 (E_RNA) where: Base-Base interactions energy: -399.195 where: short stacking energy: -148.477 Base-Backbone interact. energy: 2.820 local terms energy: -149.241451 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -40.018 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: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -544.869320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.869320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.265237 (E_RNA) where: Base-Base interactions energy: -407.845 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.571 local terms energy: -138.849339 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -535.226964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.226964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.279058 (E_RNA) where: Base-Base interactions energy: -406.937 where: short stacking energy: -151.017 Base-Backbone interact. energy: 1.453 local terms energy: -130.794444 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -489.544086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.544086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.823501 (E_RNA) where: Base-Base interactions energy: -375.701 where: short stacking energy: -132.940 Base-Backbone interact. energy: 0.777 local terms energy: -116.899821 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -439.705134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.705134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.151689 (E_RNA) where: Base-Base interactions energy: -332.269 where: short stacking energy: -122.560 Base-Backbone interact. energy: 0.428 local terms energy: -114.311270 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 6.447 (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: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -457.894283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.894283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.810956 (E_RNA) where: Base-Base interactions energy: -343.382 where: short stacking energy: -120.925 Base-Backbone interact. energy: -0.042 local terms energy: -118.386763 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: 3.917 (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: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -328.714795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.714795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.761663 (E_RNA) where: Base-Base interactions energy: -238.492 where: short stacking energy: -81.484 Base-Backbone interact. energy: -0.105 local terms energy: -97.165002 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -609.998351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.998351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.167402 (E_RNA) where: Base-Base interactions energy: -449.229 where: short stacking energy: -170.495 Base-Backbone interact. energy: -0.002 local terms energy: -160.937041 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -565.805762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.805762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.615319 (E_RNA) where: Base-Base interactions energy: -411.105 where: short stacking energy: -155.831 Base-Backbone interact. energy: -1.644 local terms energy: -153.865819 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -43.428 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: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -566.111974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.111974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.269481 (E_RNA) where: Base-Base interactions energy: -413.864 where: short stacking energy: -155.304 Base-Backbone interact. energy: 2.079 local terms energy: -154.484022 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -543.376549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.376549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.099147 (E_RNA) where: Base-Base interactions energy: -407.344 where: short stacking energy: -147.199 Base-Backbone interact. energy: -1.637 local terms energy: -137.117829 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -539.541154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.541154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.583672 (E_RNA) where: Base-Base interactions energy: -404.255 where: short stacking energy: -148.288 Base-Backbone interact. energy: 0.436 local terms energy: -136.765033 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -36.611 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: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -545.670209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.670209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.376842 (E_RNA) where: Base-Base interactions energy: -402.511 where: short stacking energy: -147.142 Base-Backbone interact. energy: -0.378 local terms energy: -143.488048 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -40.592 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: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -494.194420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.194420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.839463 (E_RNA) where: Base-Base interactions energy: -371.344 where: short stacking energy: -136.487 Base-Backbone interact. energy: 3.281 local terms energy: -127.777830 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -448.214955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.214955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.038875 (E_RNA) where: Base-Base interactions energy: -348.364 where: short stacking energy: -126.216 Base-Backbone interact. energy: 6.133 local terms energy: -108.807599 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -415.639999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.639999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.526479 (E_RNA) where: Base-Base interactions energy: -309.003 where: short stacking energy: -113.256 Base-Backbone interact. energy: 0.094 local terms energy: -111.618074 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -326.544127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.544127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.326977 (E_RNA) where: Base-Base interactions energy: -237.502 where: short stacking energy: -80.850 Base-Backbone interact. energy: -0.673 local terms energy: -101.151620 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -17.871 Dist. restrs. and SS energy: 12.783 (S_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: 54 Temperature: 0.900000 Total energy: -611.300706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.300706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.479443 (E_RNA) where: Base-Base interactions energy: -445.008 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.041 local terms energy: -166.430553 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -571.824732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.824732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.155296 (E_RNA) where: Base-Base interactions energy: -421.281 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.306 local terms energy: -150.568222 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -40.900 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: 54 Temperature: 1.000000 Total energy: -544.013161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.013161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.587892 (E_RNA) where: Base-Base interactions energy: -400.443 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.411 local terms energy: -145.733548 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -559.577982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.577982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.230552 (E_RNA) where: Base-Base interactions energy: -409.307 where: short stacking energy: -153.400 Base-Backbone interact. energy: 2.929 local terms energy: -153.852432 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -540.267045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.267045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.966376 (E_RNA) where: Base-Base interactions energy: -406.674 where: short stacking energy: -148.096 Base-Backbone interact. energy: 2.996 local terms energy: -137.288487 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -39.304 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: 54 Temperature: 1.150000 Total energy: -508.167727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.167727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.122064 (E_RNA) where: Base-Base interactions energy: -373.973 where: short stacking energy: -139.162 Base-Backbone interact. energy: 3.127 local terms energy: -140.277002 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -488.072607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.072607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.012549 (E_RNA) where: Base-Base interactions energy: -372.990 where: short stacking energy: -139.403 Base-Backbone interact. energy: 0.661 local terms energy: -118.682890 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -30.916 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -442.349064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.349064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.833228 (E_RNA) where: Base-Base interactions energy: -334.444 where: short stacking energy: -123.843 Base-Backbone interact. energy: 2.632 local terms energy: -119.320203 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -425.019951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.019951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.231289 (E_RNA) where: Base-Base interactions energy: -319.017 where: short stacking energy: -108.129 Base-Backbone interact. energy: -0.021 local terms energy: -114.193144 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -423.495045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.495045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.704444 (E_RNA) where: Base-Base interactions energy: -329.567 where: short stacking energy: -116.303 Base-Backbone interact. energy: 5.866 local terms energy: -103.003486 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -11.839 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -29.668 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: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -612.064664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.064664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.355210 (E_RNA) where: Base-Base interactions energy: -450.040 where: short stacking energy: -173.083 Base-Backbone interact. energy: -0.157 local terms energy: -162.158303 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -568.507513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.507513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.816232 (E_RNA) where: Base-Base interactions energy: -418.635 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.560 local terms energy: -149.620496 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -40.065 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: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -548.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.093858 (E_RNA) where: Base-Base interactions energy: -409.800 where: short stacking energy: -153.125 Base-Backbone interact. energy: -0.846 local terms energy: -142.448025 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -574.686656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.686656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.010642 (E_RNA) where: Base-Base interactions energy: -424.434 where: short stacking energy: -161.978 Base-Backbone interact. energy: 1.199 local terms energy: -151.775609 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -39.724 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: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -530.443026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.443026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.322765 (E_RNA) where: Base-Base interactions energy: -401.683 where: short stacking energy: -148.544 Base-Backbone interact. energy: 0.751 local terms energy: -132.391009 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -508.183103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.183103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.862469 (E_RNA) where: Base-Base interactions energy: -380.305 where: short stacking energy: -144.808 Base-Backbone interact. energy: 2.360 local terms energy: -132.917440 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -492.118992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.118992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.067868 (E_RNA) where: Base-Base interactions energy: -366.647 where: short stacking energy: -126.521 Base-Backbone interact. energy: 3.614 local terms energy: -130.033995 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -29.793 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -489.598745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.598745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.360564 (E_RNA) where: Base-Base interactions energy: -357.325 where: short stacking energy: -133.994 Base-Backbone interact. energy: 2.588 local terms energy: -139.623581 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 4.762 (S_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: 55 Temperature: 1.300000 Total energy: -419.699118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.699118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.103846 (E_RNA) where: Base-Base interactions energy: -318.528 where: short stacking energy: -110.998 Base-Backbone interact. energy: 0.050 local terms energy: -110.626002 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 9.405 (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: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -411.964257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.964257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.599226 (E_RNA) where: Base-Base interactions energy: -302.282 where: short stacking energy: -109.773 Base-Backbone interact. energy: -0.455 local terms energy: -111.861965 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -587.388666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.388666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.441244 (E_RNA) where: Base-Base interactions energy: -425.509 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.354 local terms energy: -162.578647 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -41.897 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: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -598.724813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.724813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.985348 (E_RNA) where: Base-Base interactions energy: -436.066 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.124 local terms energy: -162.794811 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -51.314 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: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -553.265010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.265010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.117269 (E_RNA) where: Base-Base interactions energy: -410.564 where: short stacking energy: -150.096 Base-Backbone interact. energy: -0.713 local terms energy: -144.840238 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -557.455752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.455752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.857181 (E_RNA) where: Base-Base interactions energy: -415.729 where: short stacking energy: -148.883 Base-Backbone interact. energy: 0.844 local terms energy: -142.972712 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -533.214338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.214338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.769010 (E_RNA) where: Base-Base interactions energy: -395.828 where: short stacking energy: -148.443 Base-Backbone interact. energy: 1.755 local terms energy: -141.696324 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -42.741 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: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -493.640447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.640447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.866640 (E_RNA) where: Base-Base interactions energy: -362.239 where: short stacking energy: -126.604 Base-Backbone interact. energy: -0.197 local terms energy: -133.429794 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -32.185 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -473.000387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.000387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.432161 (E_RNA) where: Base-Base interactions energy: -361.342 where: short stacking energy: -134.673 Base-Backbone interact. energy: 3.397 local terms energy: -117.487155 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -483.885833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.885833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.139797 (E_RNA) where: Base-Base interactions energy: -355.108 where: short stacking energy: -128.668 Base-Backbone interact. energy: 0.573 local terms energy: -133.605223 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -421.612945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.612945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.619318 (E_RNA) where: Base-Base interactions energy: -324.643 where: short stacking energy: -112.533 Base-Backbone interact. energy: 0.386 local terms energy: -105.362862 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 8.006 (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: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -411.216723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.216723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.291227 (E_RNA) where: Base-Base interactions energy: -301.349 where: short stacking energy: -117.873 Base-Backbone interact. energy: -0.107 local terms energy: -118.835015 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 9.075 (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: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -579.822856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.822856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.121912 (E_RNA) where: Base-Base interactions energy: -419.178 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.598 local terms energy: -160.346563 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -43.354 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: 57 Temperature: 0.950000 Total energy: -604.313698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.313698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.505133 (E_RNA) where: Base-Base interactions energy: -448.583 where: short stacking energy: -173.142 Base-Backbone interact. energy: -0.001 local terms energy: -155.921599 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.889 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: 57 Temperature: 1.000000 Total energy: -560.225666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.225666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.544464 (E_RNA) where: Base-Base interactions energy: -424.464 where: short stacking energy: -162.474 Base-Backbone interact. energy: 0.408 local terms energy: -139.488875 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -558.711965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.711965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.117532 (E_RNA) where: Base-Base interactions energy: -400.153 where: short stacking energy: -143.837 Base-Backbone interact. energy: -0.590 local terms energy: -158.374117 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -538.367738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.367738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.332289 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -152.430 Base-Backbone interact. energy: 7.737 local terms energy: -132.010958 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -37.881 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: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -505.176240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.176240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.026499 (E_RNA) where: Base-Base interactions energy: -375.366 where: short stacking energy: -123.160 Base-Backbone interact. energy: 0.589 local terms energy: -132.249326 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 1.850 (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: 57 Temperature: 1.200000 Total energy: -523.607236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.607236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.920632 (E_RNA) where: Base-Base interactions energy: -397.085 where: short stacking energy: -139.828 Base-Backbone interact. energy: 1.410 local terms energy: -128.245346 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -492.028605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.028605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.972019 (E_RNA) where: Base-Base interactions energy: -352.692 where: short stacking energy: -130.281 Base-Backbone interact. energy: -0.123 local terms energy: -141.157708 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -32.524 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -426.608934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.608934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.659484 (E_RNA) where: Base-Base interactions energy: -327.403 where: short stacking energy: -118.078 Base-Backbone interact. energy: 7.022 local terms energy: -110.279109 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -450.938116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.938116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.445607 (E_RNA) where: Base-Base interactions energy: -337.020 where: short stacking energy: -128.533 Base-Backbone interact. energy: 1.208 local terms energy: -122.632707 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 7.507 (S_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: 58 Temperature: 0.900000 Total energy: -612.872131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.872131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.283684 (E_RNA) where: Base-Base interactions energy: -451.102 where: short stacking energy: -176.085 Base-Backbone interact. energy: -0.042 local terms energy: -162.942071 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -580.936146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.936146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.217499 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -157.319 Base-Backbone interact. energy: 0.282 local terms energy: -158.812445 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -44.028 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: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -565.389546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.389546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.143667 (E_RNA) where: Base-Base interactions energy: -410.583 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.483 local terms energy: -155.078317 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -539.668255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.668255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.282967 (E_RNA) where: Base-Base interactions energy: -401.294 where: short stacking energy: -149.634 Base-Backbone interact. energy: -0.603 local terms energy: -144.386271 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -526.743832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.743832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.543962 (E_RNA) where: Base-Base interactions energy: -387.894 where: short stacking energy: -138.085 Base-Backbone interact. energy: -0.994 local terms energy: -140.656433 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -530.612020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.612020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.382888 (E_RNA) where: Base-Base interactions energy: -408.777 where: short stacking energy: -146.466 Base-Backbone interact. energy: 7.102 local terms energy: -129.708214 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -521.268821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.268821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.153172 (E_RNA) where: Base-Base interactions energy: -392.983 where: short stacking energy: -140.810 Base-Backbone interact. energy: -0.208 local terms energy: -128.962964 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -518.732735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.732735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.226824 (E_RNA) where: Base-Base interactions energy: -386.014 where: short stacking energy: -140.007 Base-Backbone interact. energy: 0.491 local terms energy: -135.703236 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -443.494090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.494090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.510377 (E_RNA) where: Base-Base interactions energy: -328.007 where: short stacking energy: -116.954 Base-Backbone interact. energy: 1.724 local terms energy: -122.227490 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 5.016 (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: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -405.454436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.454436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.341883 (E_RNA) where: Base-Base interactions energy: -314.335 where: short stacking energy: -117.908 Base-Backbone interact. energy: 3.073 local terms energy: -99.080291 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 4.887 (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: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -614.085171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.085171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.338922 (E_RNA) where: Base-Base interactions energy: -446.300 where: short stacking energy: -171.055 Base-Backbone interact. energy: -0.001 local terms energy: -169.060233 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -574.638154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.638154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.897699 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -162.547 Base-Backbone interact. energy: 0.198 local terms energy: -147.568804 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -41.786 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: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -572.200444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.200444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.284131 (E_RNA) where: Base-Base interactions energy: -428.253 where: short stacking energy: -159.710 Base-Backbone interact. energy: 1.081 local terms energy: -145.112350 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -529.582884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.582884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.828837 (E_RNA) where: Base-Base interactions energy: -385.840 where: short stacking energy: -139.893 Base-Backbone interact. energy: -0.378 local terms energy: -145.757980 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -540.342879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.342879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.475090 (E_RNA) where: Base-Base interactions energy: -406.208 where: short stacking energy: -148.678 Base-Backbone interact. energy: -1.314 local terms energy: -132.953197 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -43.570 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: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -539.210222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.210222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.785561 (E_RNA) where: Base-Base interactions energy: -401.765 where: short stacking energy: -145.607 Base-Backbone interact. energy: 4.344 local terms energy: -142.364190 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -35.362 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: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -533.903240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.903240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.342033 (E_RNA) where: Base-Base interactions energy: -407.918 where: short stacking energy: -150.134 Base-Backbone interact. energy: 0.983 local terms energy: -127.407526 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -513.735518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.735518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.956559 (E_RNA) where: Base-Base interactions energy: -382.557 where: short stacking energy: -137.156 Base-Backbone interact. energy: -0.321 local terms energy: -138.079084 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -437.518805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.518805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.361547 (E_RNA) where: Base-Base interactions energy: -336.781 where: short stacking energy: -120.054 Base-Backbone interact. energy: 2.038 local terms energy: -111.618543 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -404.929363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.929363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.280704 (E_RNA) where: Base-Base interactions energy: -298.768 where: short stacking energy: -113.984 Base-Backbone interact. energy: 1.916 local terms energy: -119.429132 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 11.351 (S_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: 60 Temperature: 0.900000 Total energy: -612.432799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.432799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.610429 (E_RNA) where: Base-Base interactions energy: -451.005 where: short stacking energy: -172.999 Base-Backbone interact. energy: -0.122 local terms energy: -161.483447 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -51.996 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: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -563.515495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.515495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.927406 (E_RNA) where: Base-Base interactions energy: -418.788 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.652 local terms energy: -144.487868 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -39.786 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: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -567.832072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.832072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.416171 (E_RNA) where: Base-Base interactions energy: -420.718 where: short stacking energy: -154.657 Base-Backbone interact. energy: -0.301 local terms energy: -147.397230 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -542.329983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.329983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.726581 (E_RNA) where: Base-Base interactions energy: -411.182 where: short stacking energy: -152.368 Base-Backbone interact. energy: -0.782 local terms energy: -130.762373 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -35.437 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: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -542.678606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.678606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.110180 (E_RNA) where: Base-Base interactions energy: -419.871 where: short stacking energy: -148.694 Base-Backbone interact. energy: 0.610 local terms energy: -123.849176 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -521.723036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.723036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.409968 (E_RNA) where: Base-Base interactions energy: -390.580 where: short stacking energy: -137.138 Base-Backbone interact. energy: -0.888 local terms energy: -131.941875 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -39.169 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: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -535.922918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.922918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.268436 (E_RNA) where: Base-Base interactions energy: -412.908 where: short stacking energy: -147.928 Base-Backbone interact. energy: 4.246 local terms energy: -127.606447 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -520.721617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.721617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.827393 (E_RNA) where: Base-Base interactions energy: -390.755 where: short stacking energy: -141.506 Base-Backbone interact. energy: -0.053 local terms energy: -131.019607 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -38.371 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: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -436.926303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.926303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.759613 (E_RNA) where: Base-Base interactions energy: -336.667 where: short stacking energy: -123.449 Base-Backbone interact. energy: 0.608 local terms energy: -105.700796 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -427.163416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.163416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.986953 (E_RNA) where: Base-Base interactions energy: -307.736 where: short stacking energy: -108.298 Base-Backbone interact. energy: -0.717 local terms energy: -126.534446 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 7.824 (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: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -615.136881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.136881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.229968 (E_RNA) where: Base-Base interactions energy: -451.536 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.001 local terms energy: -163.693046 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -50.747 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: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -576.143554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.143554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.841363 (E_RNA) where: Base-Base interactions energy: -428.483 where: short stacking energy: -156.881 Base-Backbone interact. energy: -0.578 local terms energy: -147.780729 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -41.114 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: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -574.882465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.882465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.429498 (E_RNA) where: Base-Base interactions energy: -423.819 where: short stacking energy: -159.689 Base-Backbone interact. energy: 0.405 local terms energy: -152.015569 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -548.064033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.064033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.776446 (E_RNA) where: Base-Base interactions energy: -415.381 where: short stacking energy: -152.894 Base-Backbone interact. energy: 0.419 local terms energy: -136.814422 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 3.712 (S_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: 61 Temperature: 1.100000 Total energy: -540.020313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.020313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.488945 (E_RNA) where: Base-Base interactions energy: -394.130 where: short stacking energy: -145.246 Base-Backbone interact. energy: -0.491 local terms energy: -147.867679 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -39.389 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: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -542.247484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.247484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.680034 (E_RNA) where: Base-Base interactions energy: -413.049 where: short stacking energy: -149.017 Base-Backbone interact. energy: 0.955 local terms energy: -130.586092 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -41.012 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: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -507.823879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.823879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.085688 (E_RNA) where: Base-Base interactions energy: -383.282 where: short stacking energy: -145.732 Base-Backbone interact. energy: -0.796 local terms energy: -126.008293 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -513.127751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.127751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.394672 (E_RNA) where: Base-Base interactions energy: -380.352 where: short stacking energy: -138.945 Base-Backbone interact. energy: 0.139 local terms energy: -134.181287 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -459.307238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.307238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.025101 (E_RNA) where: Base-Base interactions energy: -341.685 where: short stacking energy: -126.798 Base-Backbone interact. energy: -0.373 local terms energy: -120.967218 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -25.978 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: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -435.958897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.958897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.892261 (E_RNA) where: Base-Base interactions energy: -338.451 where: short stacking energy: -119.630 Base-Backbone interact. energy: 0.593 local terms energy: -102.034181 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -24.718 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: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -605.682810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.682810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.708791 (E_RNA) where: Base-Base interactions energy: -439.549 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.290 local terms energy: -165.940127 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.026 (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: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -574.611280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.611280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.851659 (E_RNA) where: Base-Base interactions energy: -421.003 where: short stacking energy: -157.269 Base-Backbone interact. energy: 1.636 local terms energy: -155.484823 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -557.257960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.257960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.604235 (E_RNA) where: Base-Base interactions energy: -406.314 where: short stacking energy: -154.282 Base-Backbone interact. energy: -1.884 local terms energy: -150.405486 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -41.122 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: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -564.723379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.723379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.123130 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.375 local terms energy: -145.414084 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -39.293 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: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -548.934902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.934902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.039625 (E_RNA) where: Base-Base interactions energy: -410.890 where: short stacking energy: -143.210 Base-Backbone interact. energy: 1.200 local terms energy: -139.349377 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -38.424 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: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -534.862813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.862813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.359085 (E_RNA) where: Base-Base interactions energy: -405.929 where: short stacking energy: -150.000 Base-Backbone interact. energy: 2.356 local terms energy: -132.786166 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 1.496 (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: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -501.624849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.624849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.481229 (E_RNA) where: Base-Base interactions energy: -379.848 where: short stacking energy: -145.957 Base-Backbone interact. energy: -0.056 local terms energy: -125.577489 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -492.395359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.395359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.936491 (E_RNA) where: Base-Base interactions energy: -367.630 where: short stacking energy: -135.029 Base-Backbone interact. energy: -0.932 local terms energy: -127.374834 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -434.409204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.409204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.300245 (E_RNA) where: Base-Base interactions energy: -321.297 where: short stacking energy: -119.706 Base-Backbone interact. energy: 0.826 local terms energy: -119.829287 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -457.947031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.947031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.850968 (E_RNA) where: Base-Base interactions energy: -342.962 where: short stacking energy: -125.274 Base-Backbone interact. energy: -0.042 local terms energy: -118.847525 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 3.904 (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: 63 Temperature: 0.900000 Total energy: -609.185132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.185132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.311027 (E_RNA) where: Base-Base interactions energy: -443.849 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.001 local terms energy: -165.584255 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -567.293306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.293306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.430500 (E_RNA) where: Base-Base interactions energy: -415.272 where: short stacking energy: -152.854 Base-Backbone interact. energy: 0.200 local terms energy: -153.358039 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -40.882 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: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -578.098433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.098433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.158838 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -163.447 Base-Backbone interact. energy: 0.004 local terms energy: -143.063830 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -562.086990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.086990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.844994 (E_RNA) where: Base-Base interactions energy: -412.635 where: short stacking energy: -150.595 Base-Backbone interact. energy: 1.004 local terms energy: -151.213261 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -554.381871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.381871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.072330 (E_RNA) where: Base-Base interactions energy: -412.809 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.389 local terms energy: -141.874866 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -41.330 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: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -532.213580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.213580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.902665 (E_RNA) where: Base-Base interactions energy: -388.765 where: short stacking energy: -144.923 Base-Backbone interact. energy: -0.245 local terms energy: -144.892264 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -509.459389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.459389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.115236 (E_RNA) where: Base-Base interactions energy: -376.507 where: short stacking energy: -141.243 Base-Backbone interact. energy: 1.198 local terms energy: -137.806545 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 3.656 (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: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -420.953026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.953026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.819048 (E_RNA) where: Base-Base interactions energy: -318.654 where: short stacking energy: -115.744 Base-Backbone interact. energy: 6.120 local terms energy: -114.285492 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -486.683767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.683767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.751333 (E_RNA) where: Base-Base interactions energy: -357.719 where: short stacking energy: -133.932 Base-Backbone interact. energy: -1.957 local terms energy: -131.076120 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -481.735526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.735526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.913920 (E_RNA) where: Base-Base interactions energy: -370.728 where: short stacking energy: -136.479 Base-Backbone interact. energy: -0.402 local terms energy: -111.783926 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -615.885602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.885602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.163602 (E_RNA) where: Base-Base interactions energy: -446.499 where: short stacking energy: -173.705 Base-Backbone interact. energy: -0.041 local terms energy: -169.623425 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -49.907 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: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -570.351502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.351502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.876896 (E_RNA) where: Base-Base interactions energy: -418.459 where: short stacking energy: -151.866 Base-Backbone interact. energy: 1.219 local terms energy: -153.636452 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -560.585756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.585756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.107751 (E_RNA) where: Base-Base interactions energy: -417.849 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.528 local terms energy: -142.730187 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -555.956194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.956194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.273690 (E_RNA) where: Base-Base interactions energy: -415.254 where: short stacking energy: -150.410 Base-Backbone interact. energy: 1.985 local terms energy: -143.004317 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -40.790 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: 64 Temperature: 1.100000 Total energy: -531.214416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.214416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.323618 (E_RNA) where: Base-Base interactions energy: -388.494 where: short stacking energy: -149.143 Base-Backbone interact. energy: 0.211 local terms energy: -146.041050 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -551.392663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.392663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.276009 (E_RNA) where: Base-Base interactions energy: -399.161 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.482 local terms energy: -152.632667 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -41.369 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: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -527.520031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.520031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.761443 (E_RNA) where: Base-Base interactions energy: -395.711 where: short stacking energy: -146.923 Base-Backbone interact. energy: 1.439 local terms energy: -134.489200 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -36.541 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: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -424.594615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.594615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.406936 (E_RNA) where: Base-Base interactions energy: -328.523 where: short stacking energy: -113.793 Base-Backbone interact. energy: 4.960 local terms energy: -106.843757 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -24.505 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -493.273146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.273146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.691046 (E_RNA) where: Base-Base interactions energy: -367.982 where: short stacking energy: -136.497 Base-Backbone interact. energy: 3.998 local terms energy: -132.707494 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 3.418 (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: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -482.094141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.094141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.205126 (E_RNA) where: Base-Base interactions energy: -363.752 where: short stacking energy: -139.318 Base-Backbone interact. energy: -0.058 local terms energy: -127.395540 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -605.867719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.867719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.971406 (E_RNA) where: Base-Base interactions energy: -458.159 where: short stacking energy: -173.938 Base-Backbone interact. energy: -0.005 local terms energy: -147.807962 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -573.638376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.638376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.604269 (E_RNA) where: Base-Base interactions energy: -420.257 where: short stacking energy: -160.049 Base-Backbone interact. energy: 0.928 local terms energy: -155.274840 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -42.003 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: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -581.720063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.720063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.459793 (E_RNA) where: Base-Base interactions energy: -427.131 where: short stacking energy: -161.096 Base-Backbone interact. energy: -1.014 local terms energy: -154.928747 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -560.422021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.422021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.781440 (E_RNA) where: Base-Base interactions energy: -415.089 where: short stacking energy: -161.469 Base-Backbone interact. energy: 1.231 local terms energy: -146.923022 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -40.457 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: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -538.807657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.807657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.629507 (E_RNA) where: Base-Base interactions energy: -411.004 where: short stacking energy: -152.806 Base-Backbone interact. energy: 1.914 local terms energy: -130.539617 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -37.514 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: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -535.398534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.398534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.802329 (E_RNA) where: Base-Base interactions energy: -403.329 where: short stacking energy: -148.765 Base-Backbone interact. energy: 1.601 local terms energy: -134.073905 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -39.490 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: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -522.748875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.748875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.335894 (E_RNA) where: Base-Base interactions energy: -392.356 where: short stacking energy: -144.831 Base-Backbone interact. energy: 1.741 local terms energy: -133.721680 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -497.798667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.798667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.492827 (E_RNA) where: Base-Base interactions energy: -375.256 where: short stacking energy: -140.333 Base-Backbone interact. energy: -0.108 local terms energy: -124.129518 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -37.049 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: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -413.389931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.389931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.745482 (E_RNA) where: Base-Base interactions energy: -307.630 where: short stacking energy: -118.491 Base-Backbone interact. energy: -0.315 local terms energy: -109.799785 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -27.074 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -461.539927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.539927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.320474 (E_RNA) where: Base-Base interactions energy: -341.876 where: short stacking energy: -123.325 Base-Backbone interact. energy: -1.201 local terms energy: -121.242688 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -34.756 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: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -615.269545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.269545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.424080 (E_RNA) where: Base-Base interactions energy: -449.694 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.001 local terms energy: -165.729346 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -51.155 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: 66 Temperature: 0.950000 Total energy: -568.870892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.024803 (E_RNA) where: Base-Base interactions energy: -431.632 where: short stacking energy: -156.018 Base-Backbone interact. energy: -1.033 local terms energy: -136.359990 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -38.650 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: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -579.696315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.696315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.169753 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -161.998 Base-Backbone interact. energy: 0.291 local terms energy: -154.958032 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -544.517115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.517115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.860098 (E_RNA) where: Base-Base interactions energy: -404.892 where: short stacking energy: -149.291 Base-Backbone interact. energy: 0.454 local terms energy: -140.421274 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -40.481 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: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -532.559081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.559081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.000494 (E_RNA) where: Base-Base interactions energy: -387.131 where: short stacking energy: -142.799 Base-Backbone interact. energy: 0.534 local terms energy: -147.403127 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -536.523141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.523141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.181282 (E_RNA) where: Base-Base interactions energy: -396.543 where: short stacking energy: -143.436 Base-Backbone interact. energy: 3.667 local terms energy: -147.304527 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 3.658 (S_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: 66 Temperature: 1.200000 Total energy: -523.947662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.947662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.078158 (E_RNA) where: Base-Base interactions energy: -392.382 where: short stacking energy: -142.447 Base-Backbone interact. energy: 0.004 local terms energy: -133.700185 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -491.628795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.628795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.629826 (E_RNA) where: Base-Base interactions energy: -370.462 where: short stacking energy: -129.378 Base-Backbone interact. energy: 0.720 local terms energy: -125.887932 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 4.001 (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: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -479.707384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.707384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.165784 (E_RNA) where: Base-Base interactions energy: -360.520 where: short stacking energy: -131.553 Base-Backbone interact. energy: -0.719 local terms energy: -131.926858 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 13.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -400.144451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.144451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.291366 (E_RNA) where: Base-Base interactions energy: -294.613 where: short stacking energy: -107.402 Base-Backbone interact. energy: 0.043 local terms energy: -110.721335 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -612.876520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.876520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.138098 (E_RNA) where: Base-Base interactions energy: -449.910 where: short stacking energy: -178.520 Base-Backbone interact. energy: -0.002 local terms energy: -163.226756 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -590.061138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.061138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.588154 (E_RNA) where: Base-Base interactions energy: -431.658 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.849 local terms energy: -158.474470 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -563.742363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.742363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.028544 (E_RNA) where: Base-Base interactions energy: -419.720 where: short stacking energy: -159.854 Base-Backbone interact. energy: 0.930 local terms energy: -145.238315 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -556.248522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.248522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.425122 (E_RNA) where: Base-Base interactions energy: -416.342 where: short stacking energy: -152.889 Base-Backbone interact. energy: 1.229 local terms energy: -141.311959 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -538.975371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.975371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.702561 (E_RNA) where: Base-Base interactions energy: -393.866 where: short stacking energy: -146.957 Base-Backbone interact. energy: 0.086 local terms energy: -145.922907 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -39.057 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: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -516.640653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.640653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.444342 (E_RNA) where: Base-Base interactions energy: -381.752 where: short stacking energy: -134.500 Base-Backbone interact. energy: -0.711 local terms energy: -137.980872 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -528.833734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.833734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.773747 (E_RNA) where: Base-Base interactions energy: -397.195 where: short stacking energy: -148.320 Base-Backbone interact. energy: 0.313 local terms energy: -133.891455 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -504.031103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.031103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.075449 (E_RNA) where: Base-Base interactions energy: -377.288 where: short stacking energy: -140.556 Base-Backbone interact. energy: -0.284 local terms energy: -129.503076 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -478.859074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.859074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.451347 (E_RNA) where: Base-Base interactions energy: -356.805 where: short stacking energy: -133.468 Base-Backbone interact. energy: 2.740 local terms energy: -128.386306 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -397.293864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.293864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.709455 (E_RNA) where: Base-Base interactions energy: -299.810 where: short stacking energy: -113.588 Base-Backbone interact. energy: 0.717 local terms energy: -104.616035 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -613.792826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.792826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.104196 (E_RNA) where: Base-Base interactions energy: -453.131 where: short stacking energy: -176.044 Base-Backbone interact. energy: -0.012 local terms energy: -160.961144 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -51.147 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: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -595.657620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.657620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.336050 (E_RNA) where: Base-Base interactions energy: -443.387 where: short stacking energy: -164.691 Base-Backbone interact. energy: -1.005 local terms energy: -151.943839 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -42.001 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: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -563.686294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.686294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901683 (E_RNA) where: Base-Base interactions energy: -423.265 where: short stacking energy: -156.196 Base-Backbone interact. energy: 2.156 local terms energy: -142.792038 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -39.990 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: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -567.172307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.172307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.533897 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -154.631 Base-Backbone interact. energy: 3.563 local terms energy: -146.851533 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -41.455 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: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -561.024843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.024843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.249701 (E_RNA) where: Base-Base interactions energy: -413.825 where: short stacking energy: -153.076 Base-Backbone interact. energy: 0.456 local terms energy: -147.880887 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -508.744240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.744240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.062860 (E_RNA) where: Base-Base interactions energy: -379.513 where: short stacking energy: -143.116 Base-Backbone interact. energy: -0.018 local terms energy: -130.532497 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -40.256 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: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -537.283455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.283455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.083785 (E_RNA) where: Base-Base interactions energy: -396.266 where: short stacking energy: -146.483 Base-Backbone interact. energy: 1.456 local terms energy: -143.274349 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -496.625527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.625527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.632017 (E_RNA) where: Base-Base interactions energy: -372.076 where: short stacking energy: -135.301 Base-Backbone interact. energy: -0.374 local terms energy: -128.181807 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -463.792494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.792494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.804493 (E_RNA) where: Base-Base interactions energy: -356.261 where: short stacking energy: -137.891 Base-Backbone interact. energy: -0.605 local terms energy: -116.937760 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -9.024 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 10.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -389.730117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.730117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.918838 (E_RNA) where: Base-Base interactions energy: -275.057 where: short stacking energy: -102.858 Base-Backbone interact. energy: -0.450 local terms energy: -120.411062 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -27.266 Dist. restrs. and SS energy: 6.189 (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: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -617.453699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.453699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.562576 (E_RNA) where: Base-Base interactions energy: -443.826 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.004 local terms energy: -173.732561 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -568.373109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.373109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.592452 (E_RNA) where: Base-Base interactions energy: -424.491 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.811 local terms energy: -143.290654 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -40.096 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: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -570.392423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.392423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.760485 (E_RNA) where: Base-Base interactions energy: -413.916 where: short stacking energy: -148.279 Base-Backbone interact. energy: 0.552 local terms energy: -157.598140 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -558.101294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.101294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.387695 (E_RNA) where: Base-Base interactions energy: -415.599 where: short stacking energy: -157.476 Base-Backbone interact. energy: -0.098 local terms energy: -142.690861 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -552.006063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.006063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.318711 (E_RNA) where: Base-Base interactions energy: -419.794 where: short stacking energy: -149.135 Base-Backbone interact. energy: 1.382 local terms energy: -133.906679 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -40.947 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: 69 Temperature: 1.150000 Total energy: -548.368327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.368327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.115393 (E_RNA) where: Base-Base interactions energy: -408.444 where: short stacking energy: -146.696 Base-Backbone interact. energy: 1.063 local terms energy: -141.733538 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -511.293795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.293795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.645879 (E_RNA) where: Base-Base interactions energy: -391.909 where: short stacking energy: -139.891 Base-Backbone interact. energy: 0.867 local terms energy: -121.603894 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -471.125834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.125834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.847946 (E_RNA) where: Base-Base interactions energy: -355.597 where: short stacking energy: -136.635 Base-Backbone interact. energy: -0.121 local terms energy: -123.130038 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -33.616 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: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -513.507190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.507190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.650045 (E_RNA) where: Base-Base interactions energy: -391.401 where: short stacking energy: -139.719 Base-Backbone interact. energy: -0.411 local terms energy: -122.838304 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -402.166249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.166249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.877849 (E_RNA) where: Base-Base interactions energy: -295.818 where: short stacking energy: -114.006 Base-Backbone interact. energy: 0.851 local terms energy: -111.910991 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -614.476118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.476118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.067902 (E_RNA) where: Base-Base interactions energy: -445.181 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.122 local terms energy: -169.765029 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -52.335 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: 70 Temperature: 0.950000 Total energy: -570.452771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.452771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.079725 (E_RNA) where: Base-Base interactions energy: -432.145 where: short stacking energy: -158.799 Base-Backbone interact. energy: 4.976 local terms energy: -143.910484 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -41.791 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: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -585.753763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.753763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.359407 (E_RNA) where: Base-Base interactions energy: -430.577 where: short stacking energy: -156.729 Base-Backbone interact. energy: 1.031 local terms energy: -156.813906 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -41.869 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: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -575.028004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.028004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.377277 (E_RNA) where: Base-Base interactions energy: -427.050 where: short stacking energy: -158.471 Base-Backbone interact. energy: 1.167 local terms energy: -149.494324 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -553.492095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.492095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.894581 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -153.917 Base-Backbone interact. energy: 0.768 local terms energy: -140.953227 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -547.774337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.774337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.107984 (E_RNA) where: Base-Base interactions energy: -408.987 where: short stacking energy: -149.273 Base-Backbone interact. energy: -0.330 local terms energy: -138.790967 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -41.534 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: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -523.107539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.107539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.952760 (E_RNA) where: Base-Base interactions energy: -400.178 where: short stacking energy: -145.458 Base-Backbone interact. energy: -0.400 local terms energy: -124.375208 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -34.989 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: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -483.030884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.030884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.683077 (E_RNA) where: Base-Base interactions energy: -358.494 where: short stacking energy: -137.885 Base-Backbone interact. energy: -0.820 local terms energy: -129.368847 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 5.652 (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: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -506.701641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.701641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.871666 (E_RNA) where: Base-Base interactions energy: -371.656 where: short stacking energy: -135.758 Base-Backbone interact. energy: 0.403 local terms energy: -137.619209 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -392.280287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.280287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.029937 (E_RNA) where: Base-Base interactions energy: -295.144 where: short stacking energy: -108.759 Base-Backbone interact. energy: 7.792 local terms energy: -110.677856 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -613.102333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.102333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.760441 (E_RNA) where: Base-Base interactions energy: -449.337 where: short stacking energy: -173.943 Base-Backbone interact. energy: -0.044 local terms energy: -164.380285 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -579.850203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.850203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.163626 (E_RNA) where: Base-Base interactions energy: -434.254 where: short stacking energy: -156.132 Base-Backbone interact. energy: 0.760 local terms energy: -146.670161 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -38.237 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: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -568.636014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.636014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.113054 (E_RNA) where: Base-Base interactions energy: -415.935 where: short stacking energy: -150.628 Base-Backbone interact. energy: -1.008 local terms energy: -152.170394 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -41.676 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: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -558.747803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.747803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.119779 (E_RNA) where: Base-Base interactions energy: -417.580 where: short stacking energy: -150.708 Base-Backbone interact. energy: -0.392 local terms energy: -141.148003 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -550.027012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.027012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.698477 (E_RNA) where: Base-Base interactions energy: -402.314 where: short stacking energy: -153.533 Base-Backbone interact. energy: -1.299 local terms energy: -147.085821 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -42.945 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: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -538.054797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.054797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.141829 (E_RNA) where: Base-Base interactions energy: -406.956 where: short stacking energy: -150.344 Base-Backbone interact. energy: 1.581 local terms energy: -133.767144 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -536.482730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.482730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.190275 (E_RNA) where: Base-Base interactions energy: -405.830 where: short stacking energy: -146.863 Base-Backbone interact. energy: 1.614 local terms energy: -132.973644 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -529.776263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.776263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.351472 (E_RNA) where: Base-Base interactions energy: -395.457 where: short stacking energy: -135.523 Base-Backbone interact. energy: 0.173 local terms energy: -135.066826 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -38.954 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: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -480.990027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.990027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.032364 (E_RNA) where: Base-Base interactions energy: -362.170 where: short stacking energy: -137.798 Base-Backbone interact. energy: -0.829 local terms energy: -125.033839 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 7.042 (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: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -398.729248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.729248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.439728 (E_RNA) where: Base-Base interactions energy: -310.491 where: short stacking energy: -111.259 Base-Backbone interact. energy: 0.253 local terms energy: -96.201931 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -612.632378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.632378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.789588 (E_RNA) where: Base-Base interactions energy: -452.752 where: short stacking energy: -173.935 Base-Backbone interact. energy: -0.420 local terms energy: -159.832425 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -588.050929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.050929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.599843 (E_RNA) where: Base-Base interactions energy: -437.698 where: short stacking energy: -161.739 Base-Backbone interact. energy: 0.358 local terms energy: -151.258902 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -564.248883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.248883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.710595 (E_RNA) where: Base-Base interactions energy: -416.283 where: short stacking energy: -155.283 Base-Backbone interact. energy: 3.855 local terms energy: -152.283064 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -548.059063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.059063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.357662 (E_RNA) where: Base-Base interactions energy: -410.508 where: short stacking energy: -149.947 Base-Backbone interact. energy: -0.450 local terms energy: -138.398995 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -41.264 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: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -543.096907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.096907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.972351 (E_RNA) where: Base-Base interactions energy: -399.383 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.419 local terms energy: -145.169845 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -558.890759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.890759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.674094 (E_RNA) where: Base-Base interactions energy: -406.579 where: short stacking energy: -149.933 Base-Backbone interact. energy: -0.034 local terms energy: -153.061049 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -521.515886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.515886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.692315 (E_RNA) where: Base-Base interactions energy: -388.942 where: short stacking energy: -137.763 Base-Backbone interact. energy: -0.484 local terms energy: -133.266403 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -523.018553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.018553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.573065 (E_RNA) where: Base-Base interactions energy: -400.660 where: short stacking energy: -148.669 Base-Backbone interact. energy: 1.383 local terms energy: -124.296399 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -423.931089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.931089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.476723 (E_RNA) where: Base-Base interactions energy: -318.167 where: short stacking energy: -111.020 Base-Backbone interact. energy: 0.172 local terms energy: -111.481859 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -444.147059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.147059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.966832 (E_RNA) where: Base-Base interactions energy: -348.642 where: short stacking energy: -131.188 Base-Backbone interact. energy: -0.595 local terms energy: -101.729525 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 6.820 (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: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -611.363201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.363201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.799463 (E_RNA) where: Base-Base interactions energy: -445.909 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.165 local terms energy: -165.817227 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -567.307236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.307236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.467909 (E_RNA) where: Base-Base interactions energy: -410.578 where: short stacking energy: -154.393 Base-Backbone interact. energy: 0.621 local terms energy: -157.511716 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -44.020 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: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -574.343057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.343057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.910958 (E_RNA) where: Base-Base interactions energy: -432.453 where: short stacking energy: -155.966 Base-Backbone interact. energy: 0.587 local terms energy: -143.044692 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -550.384411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.384411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.843625 (E_RNA) where: Base-Base interactions energy: -412.850 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.557 local terms energy: -137.435931 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -37.489 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: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -548.790385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.790385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.637437 (E_RNA) where: Base-Base interactions energy: -409.733 where: short stacking energy: -148.117 Base-Backbone interact. energy: 3.813 local terms energy: -143.717002 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -541.766038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.766038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.707921 (E_RNA) where: Base-Base interactions energy: -403.529 where: short stacking energy: -147.479 Base-Backbone interact. energy: 1.119 local terms energy: -140.298309 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -39.978 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: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -526.129088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.129088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.295596 (E_RNA) where: Base-Base interactions energy: -388.736 where: short stacking energy: -141.876 Base-Backbone interact. energy: -0.677 local terms energy: -137.882784 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -540.539401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.539401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.809138 (E_RNA) where: Base-Base interactions energy: -397.970 where: short stacking energy: -144.741 Base-Backbone interact. energy: 1.419 local terms energy: -144.258207 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -415.225578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.225578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.619614 (E_RNA) where: Base-Base interactions energy: -311.874 where: short stacking energy: -111.046 Base-Backbone interact. energy: 0.513 local terms energy: -112.257925 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 8.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -459.439231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.439231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.492533 (E_RNA) where: Base-Base interactions energy: -362.470 where: short stacking energy: -135.924 Base-Backbone interact. energy: 3.860 local terms energy: -108.882121 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -38.512 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: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -607.233891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.233891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.343348 (E_RNA) where: Base-Base interactions energy: -456.146 where: short stacking energy: -169.023 Base-Backbone interact. energy: -0.333 local terms energy: -151.959462 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -576.498279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.498279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.152203 (E_RNA) where: Base-Base interactions energy: -419.895 where: short stacking energy: -153.756 Base-Backbone interact. energy: 0.063 local terms energy: -157.319962 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -571.957579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.957579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.823279 (E_RNA) where: Base-Base interactions energy: -429.396 where: short stacking energy: -154.773 Base-Backbone interact. energy: -1.086 local terms energy: -142.340779 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -548.901116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.901116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.956196 (E_RNA) where: Base-Base interactions energy: -411.257 where: short stacking energy: -147.839 Base-Backbone interact. energy: 0.181 local terms energy: -139.880108 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -544.369203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.369203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.039469 (E_RNA) where: Base-Base interactions energy: -408.805 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.300 local terms energy: -135.934771 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -531.074932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.074932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.229593 (E_RNA) where: Base-Base interactions energy: -396.097 where: short stacking energy: -142.127 Base-Backbone interact. energy: 2.659 local terms energy: -138.791530 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -38.189 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: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -543.774777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.774777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.399799 (E_RNA) where: Base-Base interactions energy: -411.374 where: short stacking energy: -143.397 Base-Backbone interact. energy: -1.978 local terms energy: -131.047917 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -514.550191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.550191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.089139 (E_RNA) where: Base-Base interactions energy: -395.183 where: short stacking energy: -145.987 Base-Backbone interact. energy: 2.677 local terms energy: -122.583464 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -36.865 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: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -475.060549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.060549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.172376 (E_RNA) where: Base-Base interactions energy: -364.389 where: short stacking energy: -136.188 Base-Backbone interact. energy: 1.549 local terms energy: -121.332715 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 9.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -396.067571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.067571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.104499 (E_RNA) where: Base-Base interactions energy: -292.340 where: short stacking energy: -109.794 Base-Backbone interact. energy: 3.842 local terms energy: -113.606521 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 6.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -612.326893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.326893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.474708 (E_RNA) where: Base-Base interactions energy: -451.545 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.010 local terms energy: -160.919005 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -49.259 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: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -574.522941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.522941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.432488 (E_RNA) where: Base-Base interactions energy: -424.030 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.724 local terms energy: -150.678445 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -41.296 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: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -570.404616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.404616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.848545 (E_RNA) where: Base-Base interactions energy: -424.259 where: short stacking energy: -151.874 Base-Backbone interact. energy: 0.809 local terms energy: -147.401898 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -553.656526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.656526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.149938 (E_RNA) where: Base-Base interactions energy: -416.035 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.336 local terms energy: -137.779269 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -39.330 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: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -564.937323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.937323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.399484 (E_RNA) where: Base-Base interactions energy: -411.713 where: short stacking energy: -153.022 Base-Backbone interact. energy: 0.596 local terms energy: -154.282910 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -42.995 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: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -522.084334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.084334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.538511 (E_RNA) where: Base-Base interactions energy: -399.389 where: short stacking energy: -136.857 Base-Backbone interact. energy: 0.799 local terms energy: -124.948208 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -528.192449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.192449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.446457 (E_RNA) where: Base-Base interactions energy: -389.651 where: short stacking energy: -145.179 Base-Backbone interact. energy: -0.515 local terms energy: -141.280322 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -522.682830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.682830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.035492 (E_RNA) where: Base-Base interactions energy: -392.714 where: short stacking energy: -140.164 Base-Backbone interact. energy: 1.676 local terms energy: -131.997473 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -38.409 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: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -483.619351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.619351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.404812 (E_RNA) where: Base-Base interactions energy: -371.076 where: short stacking energy: -136.268 Base-Backbone interact. energy: 0.554 local terms energy: -123.882726 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 10.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -412.190438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.190438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.869620 (E_RNA) where: Base-Base interactions energy: -320.824 where: short stacking energy: -108.602 Base-Backbone interact. energy: 1.867 local terms energy: -99.912536 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 6.679 (S_DIST_RNA) chem. 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: -574.409801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.409801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.856734 (E_RNA) where: Base-Base interactions energy: -421.342 where: short stacking energy: -151.461 Base-Backbone interact. energy: -0.578 local terms energy: -152.937179 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -607.943080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.943080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.085453 (E_RNA) where: Base-Base interactions energy: -443.990 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.006 local terms energy: -164.089688 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -567.785165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.785165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.740450 (E_RNA) where: Base-Base interactions energy: -415.235 where: short stacking energy: -153.099 Base-Backbone interact. energy: -0.186 local terms energy: -153.320089 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -562.315760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.315760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.037922 (E_RNA) where: Base-Base interactions energy: -414.457 where: short stacking energy: -153.197 Base-Backbone interact. energy: -1.652 local terms energy: -146.928681 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -536.842135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.842135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.454144 (E_RNA) where: Base-Base interactions energy: -393.859 where: short stacking energy: -152.561 Base-Backbone interact. energy: 0.106 local terms energy: -144.701203 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -38.186 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: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -546.008694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.008694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.468520 (E_RNA) where: Base-Base interactions energy: -400.744 where: short stacking energy: -152.344 Base-Backbone interact. energy: 1.233 local terms energy: -146.957637 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -41.089 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: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -523.883298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.883298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.168759 (E_RNA) where: Base-Base interactions energy: -390.209 where: short stacking energy: -138.774 Base-Backbone interact. energy: 1.721 local terms energy: -137.680528 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -542.005988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.005988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.181765 (E_RNA) where: Base-Base interactions energy: -413.678 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.312 local terms energy: -128.191405 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -482.869900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.869900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.268652 (E_RNA) where: Base-Base interactions energy: -353.277 where: short stacking energy: -134.252 Base-Backbone interact. energy: 0.752 local terms energy: -141.744003 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 11.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -416.226415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.226415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.008365 (E_RNA) where: Base-Base interactions energy: -315.561 where: short stacking energy: -117.433 Base-Backbone interact. energy: 4.988 local terms energy: -112.642649 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -578.481510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.481510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.071783 (E_RNA) where: Base-Base interactions energy: -424.005 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.174 local terms energy: -154.892575 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -43.579 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: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -603.677088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.677088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.935846 (E_RNA) where: Base-Base interactions energy: -438.679 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.575 local terms energy: -164.682602 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -565.035189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.035189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.200477 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -153.687 Base-Backbone interact. energy: 0.758 local terms energy: -150.530201 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -42.228 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: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -546.105931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.105931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.929210 (E_RNA) where: Base-Base interactions energy: -400.067 where: short stacking energy: -144.003 Base-Backbone interact. energy: 3.240 local terms energy: -150.102607 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -555.099308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.099308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.050778 (E_RNA) where: Base-Base interactions energy: -424.443 where: short stacking energy: -156.911 Base-Backbone interact. energy: 2.142 local terms energy: -133.749161 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -37.131 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: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -547.710799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.710799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.059535 (E_RNA) where: Base-Base interactions energy: -404.708 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.237 local terms energy: -143.113900 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -522.331480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.331480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.285641 (E_RNA) where: Base-Base interactions energy: -402.130 where: short stacking energy: -146.475 Base-Backbone interact. energy: 0.142 local terms energy: -122.297948 where: bonds (distance) C4'-P energy: -7.660 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -39.507 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: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -518.355622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.355622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.693322 (E_RNA) where: Base-Base interactions energy: -387.038 where: short stacking energy: -139.658 Base-Backbone interact. energy: 0.791 local terms energy: -133.445756 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -471.574698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.574698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.470689 (E_RNA) where: Base-Base interactions energy: -360.394 where: short stacking energy: -132.281 Base-Backbone interact. energy: -0.652 local terms energy: -116.424949 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 5.896 (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: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -402.784629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.784629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.994760 (E_RNA) where: Base-Base interactions energy: -303.584 where: short stacking energy: -111.077 Base-Backbone interact. energy: -0.956 local terms energy: -105.454439 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -611.823834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.823834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.143931 (E_RNA) where: Base-Base interactions energy: -441.833 where: short stacking energy: -171.163 Base-Backbone interact. energy: -0.000 local terms energy: -170.310839 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -577.224822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.224822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.112580 (E_RNA) where: Base-Base interactions energy: -419.893 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.240 local terms energy: -157.979105 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -42.093 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: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -550.467569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.467569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.950559 (E_RNA) where: Base-Base interactions energy: -405.042 where: short stacking energy: -145.851 Base-Backbone interact. energy: -0.360 local terms energy: -145.548917 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -39.557 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: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -559.373708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.373708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.920774 (E_RNA) where: Base-Base interactions energy: -411.849 where: short stacking energy: -149.149 Base-Backbone interact. energy: -1.105 local terms energy: -146.967331 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -41.040 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: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -558.741994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.741994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.244791 (E_RNA) where: Base-Base interactions energy: -409.735 where: short stacking energy: -152.264 Base-Backbone interact. energy: -0.985 local terms energy: -148.525237 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -39.827 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: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -546.054390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.054390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.445505 (E_RNA) where: Base-Base interactions energy: -417.709 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.854 local terms energy: -127.882535 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -528.085386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.085386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.086153 (E_RNA) where: Base-Base interactions energy: -398.765 where: short stacking energy: -143.661 Base-Backbone interact. energy: 0.647 local terms energy: -130.968000 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -36.740 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: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -533.824275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.824275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.026244 (E_RNA) where: Base-Base interactions energy: -396.913 where: short stacking energy: -141.631 Base-Backbone interact. energy: 0.643 local terms energy: -137.756222 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -463.531274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.531274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.444950 (E_RNA) where: Base-Base interactions energy: -350.596 where: short stacking energy: -132.595 Base-Backbone interact. energy: -0.036 local terms energy: -119.812861 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 6.914 (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: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -384.846719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.846719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.610205 (E_RNA) where: Base-Base interactions energy: -301.912 where: short stacking energy: -110.730 Base-Backbone interact. energy: -1.141 local terms energy: -91.627761 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 9.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -605.246561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.246561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.624988 (E_RNA) where: Base-Base interactions energy: -439.753 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.144 local terms energy: -165.727319 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -50.031 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: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -575.042635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.042635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.292710 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -155.044 Base-Backbone interact. energy: 0.772 local terms energy: -158.633569 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -43.189 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: 79 Temperature: 1.000000 Total energy: -562.973612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.973612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.430750 (E_RNA) where: Base-Base interactions energy: -412.149 where: short stacking energy: -152.625 Base-Backbone interact. energy: -0.125 local terms energy: -151.157123 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -567.862329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.862329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.862546 (E_RNA) where: Base-Base interactions energy: -420.478 where: short stacking energy: -155.499 Base-Backbone interact. energy: 2.552 local terms energy: -149.936489 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -551.301684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.301684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.943316 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -156.685 Base-Backbone interact. energy: 0.353 local terms energy: -130.560113 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -40.930 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: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -545.971123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.971123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.218805 (E_RNA) where: Base-Base interactions energy: -410.399 where: short stacking energy: -144.502 Base-Backbone interact. energy: -0.079 local terms energy: -135.741110 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -42.068 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: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -536.561969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.561969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.765673 (E_RNA) where: Base-Base interactions energy: -395.252 where: short stacking energy: -147.252 Base-Backbone interact. energy: -0.904 local terms energy: -140.609395 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -42.016 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: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -518.778133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.778133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.087728 (E_RNA) where: Base-Base interactions energy: -393.817 where: short stacking energy: -144.900 Base-Backbone interact. energy: -0.226 local terms energy: -131.045290 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -483.629694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.629694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.618084 (E_RNA) where: Base-Base interactions energy: -350.127 where: short stacking energy: -133.751 Base-Backbone interact. energy: 1.250 local terms energy: -140.740633 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -396.695315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.695315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.099590 (E_RNA) where: Base-Base interactions energy: -307.425 where: short stacking energy: -105.828 Base-Backbone interact. energy: -0.466 local terms energy: -97.209052 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -11.042 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -23.108 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: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -612.500744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.500744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.881389 (E_RNA) where: Base-Base interactions energy: -446.806 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.005 local terms energy: -166.069922 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -566.297155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.297155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.542219 (E_RNA) where: Base-Base interactions energy: -418.609 where: short stacking energy: -159.951 Base-Backbone interact. energy: 2.090 local terms energy: -150.022684 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -42.948 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: 80 Temperature: 1.000000 Total energy: -569.715460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.715460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.092627 (E_RNA) where: Base-Base interactions energy: -428.764 where: short stacking energy: -153.768 Base-Backbone interact. energy: 1.698 local terms energy: -143.025815 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -39.912 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: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -564.628280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.628280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.394605 (E_RNA) where: Base-Base interactions energy: -415.887 where: short stacking energy: -154.083 Base-Backbone interact. energy: 0.337 local terms energy: -149.844849 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -565.799298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.799298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.087708 (E_RNA) where: Base-Base interactions energy: -421.673 where: short stacking energy: -155.862 Base-Backbone interact. energy: 1.564 local terms energy: -145.978293 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -43.695 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: 80 Temperature: 1.150000 Total energy: -537.360800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.360800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.813425 (E_RNA) where: Base-Base interactions energy: -399.399 where: short stacking energy: -145.076 Base-Backbone interact. energy: -0.448 local terms energy: -137.966433 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -541.705363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.705363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.789310 (E_RNA) where: Base-Base interactions energy: -398.884 where: short stacking energy: -145.737 Base-Backbone interact. energy: -0.457 local terms energy: -144.447596 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -516.779647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.779647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.504761 (E_RNA) where: Base-Base interactions energy: -384.321 where: short stacking energy: -136.772 Base-Backbone interact. energy: 3.388 local terms energy: -139.571717 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -473.167536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.167536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.146126 (E_RNA) where: Base-Base interactions energy: -365.242 where: short stacking energy: -140.599 Base-Backbone interact. energy: 5.338 local terms energy: -120.242822 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -406.263733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.263733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.499191 (E_RNA) where: Base-Base interactions energy: -293.401 where: short stacking energy: -110.605 Base-Backbone interact. energy: 1.426 local terms energy: -117.524265 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 3.235 (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: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -613.339703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.339703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.389475 (E_RNA) where: Base-Base interactions energy: -444.274 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.004 local terms energy: -169.111707 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -51.999 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -563.983978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.983978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.210376 (E_RNA) where: Base-Base interactions energy: -419.884 where: short stacking energy: -157.737 Base-Backbone interact. energy: -1.401 local terms energy: -142.925724 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -571.174531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.174531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.559198 (E_RNA) where: Base-Base interactions energy: -421.292 where: short stacking energy: -153.181 Base-Backbone interact. energy: 0.785 local terms energy: -151.052672 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -568.791087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.791087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.208343 (E_RNA) where: Base-Base interactions energy: -423.405 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.328 local terms energy: -145.475510 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -41.034 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: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -554.943994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.943994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.807544 (E_RNA) where: Base-Base interactions energy: -404.470 where: short stacking energy: -154.162 Base-Backbone interact. energy: 1.626 local terms energy: -152.963973 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -540.853209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.853209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.029591 (E_RNA) where: Base-Base interactions energy: -392.463 where: short stacking energy: -138.883 Base-Backbone interact. energy: 0.284 local terms energy: -148.850617 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -524.816524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.816524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.094158 (E_RNA) where: Base-Base interactions energy: -396.655 where: short stacking energy: -138.742 Base-Backbone interact. energy: -0.143 local terms energy: -128.296452 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -518.201380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.201380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.105826 (E_RNA) where: Base-Base interactions energy: -393.028 where: short stacking energy: -145.318 Base-Backbone interact. energy: 0.122 local terms energy: -126.199693 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -481.150787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.150787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.610433 (E_RNA) where: Base-Base interactions energy: -354.195 where: short stacking energy: -134.921 Base-Backbone interact. energy: -0.685 local terms energy: -134.729761 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 8.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -415.291163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.291163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.334005 (E_RNA) where: Base-Base interactions energy: -316.761 where: short stacking energy: -114.006 Base-Backbone interact. energy: -0.480 local terms energy: -105.093452 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 7.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -611.018288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.018288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.170509 (E_RNA) where: Base-Base interactions energy: -447.477 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.001 local terms energy: -163.692783 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -50.610 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: 82 Temperature: 0.950000 Total energy: -571.770759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.770759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.963353 (E_RNA) where: Base-Base interactions energy: -429.089 where: short stacking energy: -155.201 Base-Backbone interact. energy: 2.125 local terms energy: -144.998956 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -578.523871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.523871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.684482 (E_RNA) where: Base-Base interactions energy: -427.169 where: short stacking energy: -154.688 Base-Backbone interact. energy: 1.565 local terms energy: -153.080423 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -41.273 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: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -566.943946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.943946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.101970 (E_RNA) where: Base-Base interactions energy: -420.770 where: short stacking energy: -147.456 Base-Backbone interact. energy: -1.041 local terms energy: -146.291291 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -40.296 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: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -560.550201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.550201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.859111 (E_RNA) where: Base-Base interactions energy: -412.562 where: short stacking energy: -155.924 Base-Backbone interact. energy: 4.358 local terms energy: -152.654853 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -40.804 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: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -553.455070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.455070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.736602 (E_RNA) where: Base-Base interactions energy: -412.553 where: short stacking energy: -155.797 Base-Backbone interact. energy: 4.175 local terms energy: -145.358640 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -533.756408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.756408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.548572 (E_RNA) where: Base-Base interactions energy: -401.825 where: short stacking energy: -144.934 Base-Backbone interact. energy: -0.565 local terms energy: -134.158847 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -530.438274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.438274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.308348 (E_RNA) where: Base-Base interactions energy: -397.495 where: short stacking energy: -146.260 Base-Backbone interact. energy: 0.313 local terms energy: -134.125440 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -464.690558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.690558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.147426 (E_RNA) where: Base-Base interactions energy: -351.095 where: short stacking energy: -133.665 Base-Backbone interact. energy: -0.476 local terms energy: -121.575633 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -404.336475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.336475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.218905 (E_RNA) where: Base-Base interactions energy: -297.079 where: short stacking energy: -111.494 Base-Backbone interact. energy: 3.741 local terms energy: -117.880121 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -620.771120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.771120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.905743 (E_RNA) where: Base-Base interactions energy: -448.940 where: short stacking energy: -168.621 Base-Backbone interact. energy: -0.005 local terms energy: -171.961158 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -583.065856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.065856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.461281 (E_RNA) where: Base-Base interactions energy: -430.474 where: short stacking energy: -159.680 Base-Backbone interact. energy: 1.354 local terms energy: -154.341200 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -558.339268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.339268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.721906 (E_RNA) where: Base-Base interactions energy: -414.520 where: short stacking energy: -150.065 Base-Backbone interact. energy: -0.323 local terms energy: -143.878857 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -39.429 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: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -570.161948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.161948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.542749 (E_RNA) where: Base-Base interactions energy: -424.318 where: short stacking energy: -156.236 Base-Backbone interact. energy: 0.127 local terms energy: -146.351769 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -40.993 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: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -552.945756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.945756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.143310 (E_RNA) where: Base-Base interactions energy: -416.865 where: short stacking energy: -154.975 Base-Backbone interact. energy: 5.352 local terms energy: -141.630286 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -42.236 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: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -536.219666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.219666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.667277 (E_RNA) where: Base-Base interactions energy: -403.753 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.291 local terms energy: -133.623691 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -515.343083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.343083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.861798 (E_RNA) where: Base-Base interactions energy: -386.451 where: short stacking energy: -138.744 Base-Backbone interact. energy: 0.080 local terms energy: -129.490188 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -38.094 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: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -531.463030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.463030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.467469 (E_RNA) where: Base-Base interactions energy: -396.634 where: short stacking energy: -149.341 Base-Backbone interact. energy: 0.175 local terms energy: -136.007904 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -453.765662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.765662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.517017 (E_RNA) where: Base-Base interactions energy: -334.635 where: short stacking energy: -125.149 Base-Backbone interact. energy: -0.673 local terms energy: -123.209588 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 4.751 (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: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -412.978850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.978850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.514688 (E_RNA) where: Base-Base interactions energy: -314.483 where: short stacking energy: -110.169 Base-Backbone interact. energy: -0.722 local terms energy: -105.310159 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -612.867845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.867845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.991893 (E_RNA) where: Base-Base interactions energy: -453.846 where: short stacking energy: -173.268 Base-Backbone interact. energy: -0.001 local terms energy: -159.145333 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -578.556386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.556386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.223331 (E_RNA) where: Base-Base interactions energy: -442.823 where: short stacking energy: -157.579 Base-Backbone interact. energy: 0.546 local terms energy: -136.945473 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -38.379 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: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -564.941003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.941003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.629907 (E_RNA) where: Base-Base interactions energy: -422.259 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.067 local terms energy: -143.407646 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -561.019946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.019946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.366296 (E_RNA) where: Base-Base interactions energy: -408.518 where: short stacking energy: -151.454 Base-Backbone interact. energy: 0.339 local terms energy: -153.187262 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -40.451 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: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -561.515026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.515026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.858539 (E_RNA) where: Base-Base interactions energy: -420.146 where: short stacking energy: -148.583 Base-Backbone interact. energy: -0.399 local terms energy: -141.313665 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -37.877 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: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -536.163231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.163231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.178331 (E_RNA) where: Base-Base interactions energy: -401.231 where: short stacking energy: -142.175 Base-Backbone interact. energy: 0.222 local terms energy: -136.169699 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -38.148 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: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -532.878834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.878834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.727678 (E_RNA) where: Base-Base interactions energy: -392.512 where: short stacking energy: -142.034 Base-Backbone interact. energy: 1.990 local terms energy: -143.205853 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -536.998957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.998957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.212635 (E_RNA) where: Base-Base interactions energy: -401.925 where: short stacking energy: -148.187 Base-Backbone interact. energy: -1.066 local terms energy: -134.221773 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -447.542908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.542908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.461067 (E_RNA) where: Base-Base interactions energy: -340.518 where: short stacking energy: -124.227 Base-Backbone interact. energy: -0.092 local terms energy: -111.851227 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 4.918 (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: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -418.675640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.675640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.267172 (E_RNA) where: Base-Base interactions energy: -298.848 where: short stacking energy: -111.034 Base-Backbone interact. energy: -0.650 local terms energy: -123.769571 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -610.811710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.811710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.100592 (E_RNA) where: Base-Base interactions energy: -449.784 where: short stacking energy: -173.591 Base-Backbone interact. energy: -0.531 local terms energy: -160.784715 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -49.511 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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -576.007723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.007723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.562898 (E_RNA) where: Base-Base interactions energy: -434.184 where: short stacking energy: -161.765 Base-Backbone interact. energy: 0.608 local terms energy: -142.986286 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -37.870 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: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -585.663175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.663175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.985143 (E_RNA) where: Base-Base interactions energy: -438.031 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.598 local terms energy: -147.356363 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -42.099 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: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -566.114553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.114553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.352797 (E_RNA) where: Base-Base interactions energy: -420.978 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.385 local terms energy: -144.990262 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -552.998755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.998755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.431280 (E_RNA) where: Base-Base interactions energy: -415.460 where: short stacking energy: -153.048 Base-Backbone interact. energy: 1.249 local terms energy: -139.220965 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -522.096461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.096461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.389621 (E_RNA) where: Base-Base interactions energy: -382.811 where: short stacking energy: -136.129 Base-Backbone interact. energy: -0.160 local terms energy: -140.418996 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 1.293 (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: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -530.959305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.959305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.446117 (E_RNA) where: Base-Base interactions energy: -389.502 where: short stacking energy: -142.488 Base-Backbone interact. energy: -0.125 local terms energy: -144.819471 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 3.487 (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: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -527.822297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.822297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.013589 (E_RNA) where: Base-Base interactions energy: -392.822 where: short stacking energy: -152.582 Base-Backbone interact. energy: -0.008 local terms energy: -136.184304 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -42.316 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: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -459.882989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.882989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.937077 (E_RNA) where: Base-Base interactions energy: -348.262 where: short stacking energy: -122.970 Base-Backbone interact. energy: -0.328 local terms energy: -121.347632 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 10.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -413.985736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.985736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.294567 (E_RNA) where: Base-Base interactions energy: -322.780 where: short stacking energy: -119.428 Base-Backbone interact. energy: -0.575 local terms energy: -101.939517 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 11.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -616.247986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.247986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.871073 (E_RNA) where: Base-Base interactions energy: -444.375 where: short stacking energy: -173.608 Base-Backbone interact. energy: -0.002 local terms energy: -172.799196 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -586.270515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.270515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.605403 (E_RNA) where: Base-Base interactions energy: -432.586 where: short stacking energy: -163.428 Base-Backbone interact. energy: -2.288 local terms energy: -151.731580 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -42.528 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: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -561.754540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.754540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.086488 (E_RNA) where: Base-Base interactions energy: -417.453 where: short stacking energy: -152.151 Base-Backbone interact. energy: -0.615 local terms energy: -144.018834 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -572.430223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.430223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.656315 (E_RNA) where: Base-Base interactions energy: -427.967 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.172 local terms energy: -144.517137 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -41.264 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: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -539.497197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.497197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.668096 (E_RNA) where: Base-Base interactions energy: -397.980 where: short stacking energy: -148.772 Base-Backbone interact. energy: -0.002 local terms energy: -144.685269 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 3.171 (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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -547.596722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.596722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.737149 (E_RNA) where: Base-Base interactions energy: -413.296 where: short stacking energy: -149.730 Base-Backbone interact. energy: -1.048 local terms energy: -133.393505 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -539.722639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.722639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.443057 (E_RNA) where: Base-Base interactions energy: -409.246 where: short stacking energy: -153.299 Base-Backbone interact. energy: 4.130 local terms energy: -135.326760 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -521.700318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.700318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.034602 (E_RNA) where: Base-Base interactions energy: -390.675 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.532 local terms energy: -133.827593 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -473.075476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.075476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.599134 (E_RNA) where: Base-Base interactions energy: -355.311 where: short stacking energy: -129.491 Base-Backbone interact. energy: -0.492 local terms energy: -121.796166 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -432.199477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.199477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.710992 (E_RNA) where: Base-Base interactions energy: -332.435 where: short stacking energy: -115.561 Base-Backbone interact. energy: 8.028 local terms energy: -111.303367 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -27.996 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: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -606.413262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.413262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.593696 (E_RNA) where: Base-Base interactions energy: -444.844 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.006 local terms energy: -161.744558 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -49.694 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: 87 Temperature: 0.950000 Total energy: -588.068861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.068861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.785848 (E_RNA) where: Base-Base interactions energy: -432.757 where: short stacking energy: -160.855 Base-Backbone interact. energy: 11.122 local terms energy: -167.150604 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -44.421 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: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -567.005353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.005353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.164218 (E_RNA) where: Base-Base interactions energy: -425.031 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.203 local terms energy: -141.930136 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -541.849601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.849601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.694846 (E_RNA) where: Base-Base interactions energy: -404.263 where: short stacking energy: -152.299 Base-Backbone interact. energy: -0.003 local terms energy: -140.429738 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -560.042057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.042057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.640820 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -154.739 Base-Backbone interact. energy: 0.173 local terms energy: -139.773523 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -41.652 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: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -536.755253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.755253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.026962 (E_RNA) where: Base-Base interactions energy: -389.766 where: short stacking energy: -136.181 Base-Backbone interact. energy: 3.265 local terms energy: -150.526313 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -529.095774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.095774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.038086 (E_RNA) where: Base-Base interactions energy: -393.562 where: short stacking energy: -146.824 Base-Backbone interact. energy: 3.145 local terms energy: -139.621632 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -38.391 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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -468.328628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.328628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.000008 (E_RNA) where: Base-Base interactions energy: -362.588 where: short stacking energy: -125.217 Base-Backbone interact. energy: -0.464 local terms energy: -111.947850 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -488.699080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.699080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.603390 (E_RNA) where: Base-Base interactions energy: -375.855 where: short stacking energy: -132.500 Base-Backbone interact. energy: -1.244 local terms energy: -113.504828 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -433.389178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.389178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.628025 (E_RNA) where: Base-Base interactions energy: -327.615 where: short stacking energy: -107.180 Base-Backbone interact. energy: 1.482 local terms energy: -109.494553 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -26.206 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -591.810294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.810294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.261910 (E_RNA) where: Base-Base interactions energy: -439.445 where: short stacking energy: -164.394 Base-Backbone interact. energy: -2.657 local terms energy: -150.160509 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -615.435828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.435828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.548406 (E_RNA) where: Base-Base interactions energy: -442.381 where: short stacking energy: -172.165 Base-Backbone interact. energy: -0.124 local terms energy: -173.042931 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -49.736 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: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -566.363767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.363767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.893834 (E_RNA) where: Base-Base interactions energy: -420.787 where: short stacking energy: -156.776 Base-Backbone interact. energy: 0.352 local terms energy: -146.458869 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -543.521351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.521351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.502770 (E_RNA) where: Base-Base interactions energy: -415.736 where: short stacking energy: -154.597 Base-Backbone interact. energy: -0.005 local terms energy: -128.761385 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -559.703366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.703366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.663534 (E_RNA) where: Base-Base interactions energy: -418.536 where: short stacking energy: -152.351 Base-Backbone interact. energy: 1.225 local terms energy: -143.352601 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -37.958 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: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -542.766258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.766258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.064178 (E_RNA) where: Base-Base interactions energy: -413.264 where: short stacking energy: -159.650 Base-Backbone interact. energy: 2.747 local terms energy: -133.546986 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -41.900 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: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -535.408893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.408893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.804478 (E_RNA) where: Base-Base interactions energy: -400.396 where: short stacking energy: -152.704 Base-Backbone interact. energy: 2.002 local terms energy: -138.410354 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -482.094348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.094348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.691391 (E_RNA) where: Base-Base interactions energy: -361.371 where: short stacking energy: -131.867 Base-Backbone interact. energy: -1.443 local terms energy: -127.877359 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 8.597 (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: 88 Temperature: 1.300000 Total energy: -526.590242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.590242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.136141 (E_RNA) where: Base-Base interactions energy: -394.935 where: short stacking energy: -147.499 Base-Backbone interact. energy: 2.728 local terms energy: -136.928597 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -415.282966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.282966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.793087 (E_RNA) where: Base-Base interactions energy: -309.901 where: short stacking energy: -106.007 Base-Backbone interact. energy: -2.348 local terms energy: -110.543273 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -23.546 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: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -595.990382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.990382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.166070 (E_RNA) where: Base-Base interactions energy: -430.046 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.654 local terms energy: -165.466377 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -43.416 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: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -609.387098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.387098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.714519 (E_RNA) where: Base-Base interactions energy: -444.887 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.000 local terms energy: -164.827472 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -567.692625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.692625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.102805 (E_RNA) where: Base-Base interactions energy: -429.439 where: short stacking energy: -156.659 Base-Backbone interact. energy: 0.205 local terms energy: -138.868177 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -574.835521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.835521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.537009 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -158.769 Base-Backbone interact. energy: 0.895 local terms energy: -148.237022 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -581.006538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.006538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.316735 (E_RNA) where: Base-Base interactions energy: -427.077 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.239 local terms energy: -154.000234 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -531.366626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.366626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.121192 (E_RNA) where: Base-Base interactions energy: -404.754 where: short stacking energy: -153.675 Base-Backbone interact. energy: 2.128 local terms energy: -129.494972 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -38.703 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: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -541.934663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.934663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.163985 (E_RNA) where: Base-Base interactions energy: -403.430 where: short stacking energy: -148.660 Base-Backbone interact. energy: 2.095 local terms energy: -140.828693 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -518.208842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.208842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.785767 (E_RNA) where: Base-Base interactions energy: -393.710 where: short stacking energy: -145.943 Base-Backbone interact. energy: -0.184 local terms energy: -127.891154 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 3.577 (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: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -451.354404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.354404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.467205 (E_RNA) where: Base-Base interactions energy: -342.495 where: short stacking energy: -126.657 Base-Backbone interact. energy: 3.436 local terms energy: -117.408026 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -420.418102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.418102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.296513 (E_RNA) where: Base-Base interactions energy: -317.415 where: short stacking energy: -106.698 Base-Backbone interact. energy: 2.994 local terms energy: -110.875240 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -23.521 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -599.566149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.566149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.803535 (E_RNA) where: Base-Base interactions energy: -440.611 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.239 local terms energy: -158.953987 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -595.524789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.524789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.103362 (E_RNA) where: Base-Base interactions energy: -433.118 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.024 local terms energy: -162.961870 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -42.467 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: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -582.050012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.050012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.714238 (E_RNA) where: Base-Base interactions energy: -431.794 where: short stacking energy: -159.257 Base-Backbone interact. energy: 0.400 local terms energy: -151.320343 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -559.917704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.917704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.985049 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -151.622 Base-Backbone interact. energy: 3.220 local terms energy: -147.112588 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -587.333939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.333939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.585488 (E_RNA) where: Base-Base interactions energy: -436.296 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.012 local terms energy: -151.277521 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -534.924026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.924026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.531141 (E_RNA) where: Base-Base interactions energy: -395.028 where: short stacking energy: -149.704 Base-Backbone interact. energy: 0.760 local terms energy: -141.263723 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -38.881 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: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -531.784229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.784229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.181696 (E_RNA) where: Base-Base interactions energy: -398.563 where: short stacking energy: -143.338 Base-Backbone interact. energy: -0.821 local terms energy: -132.797889 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -528.644993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.644993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.987443 (E_RNA) where: Base-Base interactions energy: -391.959 where: short stacking energy: -144.347 Base-Backbone interact. energy: 1.028 local terms energy: -139.056291 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -466.885973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.885973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.576433 (E_RNA) where: Base-Base interactions energy: -340.043 where: short stacking energy: -126.474 Base-Backbone interact. energy: 0.973 local terms energy: -137.506616 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 9.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -437.411634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.411634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.648318 (E_RNA) where: Base-Base interactions energy: -336.703 where: short stacking energy: -117.774 Base-Backbone interact. energy: -0.837 local terms energy: -104.107723 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: 4.237 (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: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -610.316526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.316526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.598366 (E_RNA) where: Base-Base interactions energy: -448.836 where: short stacking energy: -173.468 Base-Backbone interact. energy: -0.083 local terms energy: -161.680058 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -49.372 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: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -565.887842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.887842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.542662 (E_RNA) where: Base-Base interactions energy: -416.885 where: short stacking energy: -153.312 Base-Backbone interact. energy: -0.892 local terms energy: -148.766487 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -576.283730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.283730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.288825 (E_RNA) where: Base-Base interactions energy: -423.566 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.525 local terms energy: -153.198336 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -41.472 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: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -591.734886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.734886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.049309 (E_RNA) where: Base-Base interactions energy: -435.887 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.244 local terms energy: -155.918006 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -49.786 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: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -552.990452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.990452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.551722 (E_RNA) where: Base-Base interactions energy: -419.766 where: short stacking energy: -152.777 Base-Backbone interact. energy: -0.031 local terms energy: -133.754234 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -531.318604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.318604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.220266 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -153.654 Base-Backbone interact. energy: 0.756 local terms energy: -123.271469 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -38.751 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: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -528.432731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.432731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.643422 (E_RNA) where: Base-Base interactions energy: -398.773 where: short stacking energy: -144.842 Base-Backbone interact. energy: -0.340 local terms energy: -129.530547 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -472.046038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.046038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.149027 (E_RNA) where: Base-Base interactions energy: -351.462 where: short stacking energy: -137.484 Base-Backbone interact. energy: 1.887 local terms energy: -132.574375 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 10.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -529.323863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.323863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.973994 (E_RNA) where: Base-Base interactions energy: -394.707 where: short stacking energy: -142.586 Base-Backbone interact. energy: 0.280 local terms energy: -135.547033 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -410.065263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.065263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.393333 (E_RNA) where: Base-Base interactions energy: -323.297 where: short stacking energy: -112.822 Base-Backbone interact. energy: -1.710 local terms energy: -93.386792 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 8.328 (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: 92 Temperature: 0.900000 Total energy: -608.383827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.383827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.632136 (E_RNA) where: Base-Base interactions energy: -447.139 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.001 local terms energy: -161.971606 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -570.638101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.638101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.268178 (E_RNA) where: Base-Base interactions energy: -420.413 where: short stacking energy: -158.971 Base-Backbone interact. energy: 3.619 local terms energy: -154.474293 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -565.956472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.956472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.615928 (E_RNA) where: Base-Base interactions energy: -426.399 where: short stacking energy: -160.678 Base-Backbone interact. energy: 1.496 local terms energy: -141.712556 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -43.040 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: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -592.057667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.057667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.847879 (E_RNA) where: Base-Base interactions energy: -438.082 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.076 local terms energy: -154.689915 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -547.577589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.577589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.007007 (E_RNA) where: Base-Base interactions energy: -405.524 where: short stacking energy: -149.782 Base-Backbone interact. energy: -0.502 local terms energy: -142.980644 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -535.861336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.861336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.420692 (E_RNA) where: Base-Base interactions energy: -402.859 where: short stacking energy: -149.346 Base-Backbone interact. energy: 2.374 local terms energy: -135.936245 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -541.108309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.108309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.604530 (E_RNA) where: Base-Base interactions energy: -400.638 where: short stacking energy: -148.244 Base-Backbone interact. energy: -0.289 local terms energy: -141.677857 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -462.976185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.976185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.393730 (E_RNA) where: Base-Base interactions energy: -349.469 where: short stacking energy: -136.533 Base-Backbone interact. energy: -0.572 local terms energy: -126.353254 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 13.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -519.463176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.463176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.288899 (E_RNA) where: Base-Base interactions energy: -395.668 where: short stacking energy: -144.153 Base-Backbone interact. energy: 1.820 local terms energy: -128.441437 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -390.522565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.522565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.636595 (E_RNA) where: Base-Base interactions energy: -286.318 where: short stacking energy: -104.827 Base-Backbone interact. energy: 0.621 local terms energy: -116.938795 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 12.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -606.849759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.849759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.967392 (E_RNA) where: Base-Base interactions energy: -452.704 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.002 local terms energy: -155.370069 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.118 (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: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -580.439379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.439379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.322407 (E_RNA) where: Base-Base interactions energy: -428.558 where: short stacking energy: -163.688 Base-Backbone interact. energy: 1.711 local terms energy: -154.475274 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -571.366461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.366461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.710158 (E_RNA) where: Base-Base interactions energy: -420.227 where: short stacking energy: -154.008 Base-Backbone interact. energy: 0.196 local terms energy: -151.887469 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -596.000190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.000190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.256994 (E_RNA) where: Base-Base interactions energy: -433.168 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.620 local terms energy: -162.469522 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -51.927 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: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -555.053612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.053612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.595771 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -155.197 Base-Backbone interact. energy: 2.174 local terms energy: -134.958734 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -538.902800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.902800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.268346 (E_RNA) where: Base-Base interactions energy: -417.102 where: short stacking energy: -153.216 Base-Backbone interact. energy: 0.267 local terms energy: -122.433945 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -36.305 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: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -542.172836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.172836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.179700 (E_RNA) where: Base-Base interactions energy: -398.292 where: short stacking energy: -144.435 Base-Backbone interact. energy: 2.660 local terms energy: -147.546825 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -516.503665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.503665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.593525 (E_RNA) where: Base-Base interactions energy: -390.869 where: short stacking energy: -146.954 Base-Backbone interact. energy: -0.023 local terms energy: -126.701519 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -454.590994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.590994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.673273 (E_RNA) where: Base-Base interactions energy: -351.443 where: short stacking energy: -129.206 Base-Backbone interact. energy: 0.885 local terms energy: -111.114694 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -378.808481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.808481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.264440 (E_RNA) where: Base-Base interactions energy: -277.624 where: short stacking energy: -90.338 Base-Backbone interact. energy: 0.154 local terms energy: -115.794473 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 14.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -607.792600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.792600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.986802 (E_RNA) where: Base-Base interactions energy: -442.782 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.001 local terms energy: -165.203314 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -48.492 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -577.539432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.539432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.194259 (E_RNA) where: Base-Base interactions energy: -435.438 where: short stacking energy: -156.455 Base-Backbone interact. energy: -1.098 local terms energy: -141.658548 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -601.713707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.713707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.149603 (E_RNA) where: Base-Base interactions energy: -446.380 where: short stacking energy: -173.126 Base-Backbone interact. energy: -0.000 local terms energy: -155.768967 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -49.511 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: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -579.142109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.142109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.763915 (E_RNA) where: Base-Base interactions energy: -432.684 where: short stacking energy: -154.417 Base-Backbone interact. energy: 0.513 local terms energy: -147.592882 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -40.955 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: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -557.041325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.041325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.380700 (E_RNA) where: Base-Base interactions energy: -409.194 where: short stacking energy: -149.146 Base-Backbone interact. energy: 0.994 local terms energy: -149.180486 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -550.519949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.519949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.418467 (E_RNA) where: Base-Base interactions energy: -405.416 where: short stacking energy: -148.581 Base-Backbone interact. energy: 0.234 local terms energy: -146.235820 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -526.808253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.808253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.288337 (E_RNA) where: Base-Base interactions energy: -399.926 where: short stacking energy: -142.919 Base-Backbone interact. energy: 0.166 local terms energy: -127.528092 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -38.749 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: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -506.693223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.693223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.738115 (E_RNA) where: Base-Base interactions energy: -379.727 where: short stacking energy: -138.511 Base-Backbone interact. energy: -0.172 local terms energy: -130.838614 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 4.045 (S_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: 94 Temperature: 1.300000 Total energy: -457.110176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.110176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.075825 (E_RNA) where: Base-Base interactions energy: -342.511 where: short stacking energy: -123.225 Base-Backbone interact. energy: -1.292 local terms energy: -118.272943 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -399.709428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.709428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.687509 (E_RNA) where: Base-Base interactions energy: -287.347 where: short stacking energy: -117.233 Base-Backbone interact. energy: 0.379 local terms energy: -119.985772 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 6.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -609.833931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.833931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.995375 (E_RNA) where: Base-Base interactions energy: -448.212 where: short stacking energy: -171.006 Base-Backbone interact. energy: -0.001 local terms energy: -161.782981 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -50.992 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: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -620.210810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.210810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.383287 (E_RNA) where: Base-Base interactions energy: -461.561 where: short stacking energy: -177.130 Base-Backbone interact. energy: -0.122 local terms energy: -158.700599 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -50.748 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: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -570.585749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.585749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.414358 (E_RNA) where: Base-Base interactions energy: -427.120 where: short stacking energy: -162.437 Base-Backbone interact. energy: -1.258 local terms energy: -143.036277 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -551.165520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.165520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.298597 (E_RNA) where: Base-Base interactions energy: -409.595 where: short stacking energy: -149.057 Base-Backbone interact. energy: 0.593 local terms energy: -142.297499 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -561.451735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.451735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.198157 (E_RNA) where: Base-Base interactions energy: -416.119 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.444 local terms energy: -145.635683 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -42.144 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: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -542.450414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.450414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.941942 (E_RNA) where: Base-Base interactions energy: -400.981 where: short stacking energy: -147.673 Base-Backbone interact. energy: 0.720 local terms energy: -142.680974 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -42.257 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: 95 Temperature: 1.200000 Total energy: -534.638311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.638311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.522905 (E_RNA) where: Base-Base interactions energy: -413.190 where: short stacking energy: -150.498 Base-Backbone interact. energy: 2.195 local terms energy: -124.527757 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -527.918744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.918744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.689679 (E_RNA) where: Base-Base interactions energy: -375.393 where: short stacking energy: -145.144 Base-Backbone interact. energy: 0.745 local terms energy: -155.041176 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -474.050863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.050863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.022440 (E_RNA) where: Base-Base interactions energy: -351.729 where: short stacking energy: -133.061 Base-Backbone interact. energy: 1.951 local terms energy: -131.244864 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -442.778645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.778645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.613982 (E_RNA) where: Base-Base interactions energy: -346.582 where: short stacking energy: -128.726 Base-Backbone interact. energy: -0.327 local terms energy: -104.582993 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.878 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -622.139244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.139244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.286776 (E_RNA) where: Base-Base interactions energy: -452.383 where: short stacking energy: -170.244 Base-Backbone interact. energy: -0.001 local terms energy: -169.902251 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -52.726 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: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -602.853311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.853311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.993737 (E_RNA) where: Base-Base interactions energy: -439.906 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.000 local terms energy: -163.087227 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -556.253132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.253132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.929596 (E_RNA) where: Base-Base interactions energy: -411.016 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.280 local terms energy: -146.634280 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -39.859 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: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -552.277548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.277548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.632689 (E_RNA) where: Base-Base interactions energy: -407.239 where: short stacking energy: -151.376 Base-Backbone interact. energy: 0.720 local terms energy: -146.113755 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -546.562439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.562439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.051602 (E_RNA) where: Base-Base interactions energy: -396.387 where: short stacking energy: -144.046 Base-Backbone interact. energy: -0.584 local terms energy: -150.080703 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -540.461177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.461177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.579517 (E_RNA) where: Base-Base interactions energy: -395.682 where: short stacking energy: -144.884 Base-Backbone interact. energy: -0.271 local terms energy: -145.626111 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -36.700 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: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -528.659267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.659267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.151850 (E_RNA) where: Base-Base interactions energy: -396.522 where: short stacking energy: -146.309 Base-Backbone interact. energy: 0.785 local terms energy: -133.415601 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -514.502045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.502045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.961565 (E_RNA) where: Base-Base interactions energy: -385.737 where: short stacking energy: -138.755 Base-Backbone interact. energy: -0.536 local terms energy: -132.688939 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -468.612342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.612342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.438485 (E_RNA) where: Base-Base interactions energy: -347.958 where: short stacking energy: -129.110 Base-Backbone interact. energy: -0.204 local terms energy: -130.276294 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 9.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -433.700762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.700762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.601933 (E_RNA) where: Base-Base interactions energy: -338.702 where: short stacking energy: -117.168 Base-Backbone interact. energy: -0.455 local terms energy: -106.594530 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 9.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -620.084269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.084269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.360991 (E_RNA) where: Base-Base interactions energy: -449.434 where: short stacking energy: -174.501 Base-Backbone interact. energy: -0.000 local terms energy: -170.927273 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -52.137 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: 97 Temperature: 0.950000 Total energy: -610.131705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.131705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.268711 (E_RNA) where: Base-Base interactions energy: -447.678 where: short stacking energy: -174.392 Base-Backbone interact. energy: -0.122 local terms energy: -162.468331 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -564.117530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.117530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.650257 (E_RNA) where: Base-Base interactions energy: -416.749 where: short stacking energy: -149.889 Base-Backbone interact. energy: -0.004 local terms energy: -147.897732 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -39.065 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: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -566.994147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.994147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.221751 (E_RNA) where: Base-Base interactions energy: -420.937 where: short stacking energy: -153.461 Base-Backbone interact. energy: 0.525 local terms energy: -146.809590 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -41.386 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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -559.993070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.993070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.807897 (E_RNA) where: Base-Base interactions energy: -420.425 where: short stacking energy: -154.140 Base-Backbone interact. energy: 0.273 local terms energy: -140.656214 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -554.943959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.943959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.633382 (E_RNA) where: Base-Base interactions energy: -421.158 where: short stacking energy: -160.650 Base-Backbone interact. energy: 0.621 local terms energy: -135.096274 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -521.350287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.350287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.043899 (E_RNA) where: Base-Base interactions energy: -403.977 where: short stacking energy: -145.307 Base-Backbone interact. energy: 0.473 local terms energy: -118.539791 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -35.838 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: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -540.829624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.829624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.302444 (E_RNA) where: Base-Base interactions energy: -405.000 where: short stacking energy: -145.729 Base-Backbone interact. energy: -1.283 local terms energy: -135.020105 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -482.004907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.004907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.278092 (E_RNA) where: Base-Base interactions energy: -350.899 where: short stacking energy: -130.818 Base-Backbone interact. energy: -0.271 local terms energy: -137.108169 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -425.010293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.010293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.924754 (E_RNA) where: Base-Base interactions energy: -313.967 where: short stacking energy: -113.512 Base-Backbone interact. energy: -0.279 local terms energy: -124.678721 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 13.914 (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: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -618.043518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.043518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.070441 (E_RNA) where: Base-Base interactions energy: -445.477 where: short stacking energy: -175.041 Base-Backbone interact. energy: -0.000 local terms energy: -172.593165 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -52.009 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: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -600.821660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.821660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.305842 (E_RNA) where: Base-Base interactions energy: -447.168 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.002 local terms energy: -154.136253 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.493 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: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -566.401928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.401928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.669129 (E_RNA) where: Base-Base interactions energy: -428.739 where: short stacking energy: -154.083 Base-Backbone interact. energy: 0.766 local terms energy: -139.696403 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -558.727200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.727200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.092125 (E_RNA) where: Base-Base interactions energy: -409.064 where: short stacking energy: -151.684 Base-Backbone interact. energy: -0.601 local terms energy: -149.426978 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -39.880 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: 98 Temperature: 1.100000 Total energy: -553.053776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.053776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.048538 (E_RNA) where: Base-Base interactions energy: -398.706 where: short stacking energy: -148.821 Base-Backbone interact. energy: -1.030 local terms energy: -154.311966 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -564.877087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.877087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.539375 (E_RNA) where: Base-Base interactions energy: -417.712 where: short stacking energy: -155.310 Base-Backbone interact. energy: 0.859 local terms energy: -148.686866 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -42.009 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: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -528.373420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.373420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.202426 (E_RNA) where: Base-Base interactions energy: -401.992 where: short stacking energy: -151.460 Base-Backbone interact. energy: 2.689 local terms energy: -129.899294 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -525.499737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.499737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.922209 (E_RNA) where: Base-Base interactions energy: -393.489 where: short stacking energy: -143.153 Base-Backbone interact. energy: -0.865 local terms energy: -133.568094 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -480.650136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.650136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.214157 (E_RNA) where: Base-Base interactions energy: -359.746 where: short stacking energy: -130.162 Base-Backbone interact. energy: -0.117 local terms energy: -124.350555 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -478.598305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.598305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.409846 (E_RNA) where: Base-Base interactions energy: -366.894 where: short stacking energy: -132.832 Base-Backbone interact. energy: -0.539 local terms energy: -112.975963 where: bonds (distance) C4'-P energy: -10.576 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -34.268 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: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -613.996189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.996189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.117015 (E_RNA) where: Base-Base interactions energy: -446.147 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.122 local terms energy: -167.848590 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -566.770047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.770047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.462595 (E_RNA) where: Base-Base interactions energy: -418.644 where: short stacking energy: -154.908 Base-Backbone interact. energy: 1.515 local terms energy: -152.334147 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 2.693 (S_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: 99 Temperature: 1.000000 Total energy: -598.376341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.376341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.891715 (E_RNA) where: Base-Base interactions energy: -439.825 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.001 local terms energy: -160.453900 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -562.300203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.300203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.642712 (E_RNA) where: Base-Base interactions energy: -411.624 where: short stacking energy: -152.162 Base-Backbone interact. energy: 3.921 local terms energy: -154.939298 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -564.905169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.905169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.986237 (E_RNA) where: Base-Base interactions energy: -415.241 where: short stacking energy: -159.953 Base-Backbone interact. energy: 0.052 local terms energy: -150.797451 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -41.064 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: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -556.381888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.381888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.287745 (E_RNA) where: Base-Base interactions energy: -416.153 where: short stacking energy: -153.302 Base-Backbone interact. energy: 0.178 local terms energy: -141.312648 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -531.758464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.758464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.148832 (E_RNA) where: Base-Base interactions energy: -402.691 where: short stacking energy: -149.619 Base-Backbone interact. energy: 1.370 local terms energy: -130.827644 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -518.074647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.074647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.469660 (E_RNA) where: Base-Base interactions energy: -392.895 where: short stacking energy: -148.512 Base-Backbone interact. energy: 0.533 local terms energy: -127.107829 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -42.649 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: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -484.279884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.279884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.988405 (E_RNA) where: Base-Base interactions energy: -351.629 where: short stacking energy: -125.996 Base-Backbone interact. energy: -0.155 local terms energy: -138.204194 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -481.532757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.532757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.867651 (E_RNA) where: Base-Base interactions energy: -362.352 where: short stacking energy: -135.687 Base-Backbone interact. energy: -0.504 local terms energy: -122.337878 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -611.286340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.286340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.490789 (E_RNA) where: Base-Base interactions energy: -450.270 where: short stacking energy: -173.777 Base-Backbone interact. energy: -0.043 local terms energy: -161.178581 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -571.149919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.149919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.389806 (E_RNA) where: Base-Base interactions energy: -422.865 where: short stacking energy: -154.292 Base-Backbone interact. energy: -0.352 local terms energy: -148.173416 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -599.674604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.674604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.778088 (E_RNA) where: Base-Base interactions energy: -443.645 where: short stacking energy: -170.341 Base-Backbone interact. energy: -0.004 local terms energy: -156.128799 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -565.819936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.819936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.950251 (E_RNA) where: Base-Base interactions energy: -414.424 where: short stacking energy: -150.775 Base-Backbone interact. energy: 0.222 local terms energy: -151.748190 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -41.638 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: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -556.398564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.398564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.225163 (E_RNA) where: Base-Base interactions energy: -423.960 where: short stacking energy: -164.971 Base-Backbone interact. energy: 0.310 local terms energy: -133.575352 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -41.591 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: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -552.596770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.596770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.826978 (E_RNA) where: Base-Base interactions energy: -412.634 where: short stacking energy: -156.678 Base-Backbone interact. energy: 2.305 local terms energy: -143.497791 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -529.248241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.248241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.682685 (E_RNA) where: Base-Base interactions energy: -392.632 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.126 local terms energy: -137.924614 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -533.613637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.613637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.302748 (E_RNA) where: Base-Base interactions energy: -402.225 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.363 local terms energy: -131.713869 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -491.291694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.291694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.748205 (E_RNA) where: Base-Base interactions energy: -368.694 where: short stacking energy: -132.227 Base-Backbone interact. energy: 0.596 local terms energy: -125.650817 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -34.777 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: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -480.491866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.491866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.789644 (E_RNA) where: Base-Base interactions energy: -368.681 where: short stacking energy: -138.462 Base-Backbone interact. energy: 0.008 local terms energy: -119.116455 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -617.874923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.874923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.165631 (E_RNA) where: Base-Base interactions energy: -448.968 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.001 local terms energy: -169.196883 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -50.175 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: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -599.729499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.729499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.919634 (E_RNA) where: Base-Base interactions energy: -438.796 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.241 local terms energy: -160.883124 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -52.757 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: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -563.578499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.578499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.102107 (E_RNA) where: Base-Base interactions energy: -417.358 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.089 local terms energy: -146.654353 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -39.163 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: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -558.659453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.659453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.192834 (E_RNA) where: Base-Base interactions energy: -406.757 where: short stacking energy: -148.969 Base-Backbone interact. energy: 0.969 local terms energy: -153.405161 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -555.835173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.835173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.054197 (E_RNA) where: Base-Base interactions energy: -419.506 where: short stacking energy: -162.585 Base-Backbone interact. energy: 1.529 local terms energy: -139.077151 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -41.605 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: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -532.517535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.517535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.838625 (E_RNA) where: Base-Base interactions energy: -401.104 where: short stacking energy: -150.693 Base-Backbone interact. energy: 1.703 local terms energy: -134.437391 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -536.359080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.359080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.790105 (E_RNA) where: Base-Base interactions energy: -403.165 where: short stacking energy: -151.856 Base-Backbone interact. energy: 1.113 local terms energy: -135.737581 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -502.394585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.394585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.916933 (E_RNA) where: Base-Base interactions energy: -377.076 where: short stacking energy: -142.448 Base-Backbone interact. energy: -0.454 local terms energy: -127.386543 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -515.448529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.448529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.882497 (E_RNA) where: Base-Base interactions energy: -390.025 where: short stacking energy: -139.221 Base-Backbone interact. energy: 1.262 local terms energy: -128.119804 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 1.434 (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: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -486.736816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.736816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.550454 (E_RNA) where: Base-Base interactions energy: -364.078 where: short stacking energy: -129.431 Base-Backbone interact. energy: 2.288 local terms energy: -125.760432 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -615.331329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.331329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.502717 (E_RNA) where: Base-Base interactions energy: -446.425 where: short stacking energy: -172.212 Base-Backbone interact. energy: -0.003 local terms energy: -169.074165 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -607.355730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.355730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.440028 (E_RNA) where: Base-Base interactions energy: -446.900 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.001 local terms energy: -160.539309 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -49.522 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: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -560.564255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.564255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.222175 (E_RNA) where: Base-Base interactions energy: -415.390 where: short stacking energy: -154.547 Base-Backbone interact. energy: 1.344 local terms energy: -147.176073 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -39.150 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: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -560.148637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.148637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.704907 (E_RNA) where: Base-Base interactions energy: -411.823 where: short stacking energy: -153.373 Base-Backbone interact. energy: -0.340 local terms energy: -149.542319 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -551.946655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.946655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.790646 (E_RNA) where: Base-Base interactions energy: -414.860 where: short stacking energy: -157.971 Base-Backbone interact. energy: 1.290 local terms energy: -140.220150 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -541.306359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.306359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.221415 (E_RNA) where: Base-Base interactions energy: -404.067 where: short stacking energy: -143.688 Base-Backbone interact. energy: -1.495 local terms energy: -136.660014 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -39.816 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: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -521.598178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.598178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.703252 (E_RNA) where: Base-Base interactions energy: -395.929 where: short stacking energy: -139.643 Base-Backbone interact. energy: 1.630 local terms energy: -127.403415 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -37.824 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: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -526.790468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.790468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.783470 (E_RNA) where: Base-Base interactions energy: -399.551 where: short stacking energy: -143.808 Base-Backbone interact. energy: 1.106 local terms energy: -129.339158 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -497.769867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.769867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.704523 (E_RNA) where: Base-Base interactions energy: -367.519 where: short stacking energy: -138.105 Base-Backbone interact. energy: -2.313 local terms energy: -131.872492 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 3.935 (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: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -512.850070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.850070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.234736 (E_RNA) where: Base-Base interactions energy: -397.568 where: short stacking energy: -140.990 Base-Backbone interact. energy: -0.836 local terms energy: -115.830744 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -612.983180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.983180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.172217 (E_RNA) where: Base-Base interactions energy: -449.199 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.240 local terms energy: -163.733818 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -50.082 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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -604.901435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.901435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.951275 (E_RNA) where: Base-Base interactions energy: -451.257 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.003 local terms energy: -153.691316 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -48.785 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: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -562.406195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.406195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.385227 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.440 local terms energy: -144.786244 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -564.002310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.002310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.703877 (E_RNA) where: Base-Base interactions energy: -414.786 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.308 local terms energy: -149.609612 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -43.709 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: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -557.121742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.121742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.611651 (E_RNA) where: Base-Base interactions energy: -407.150 where: short stacking energy: -154.036 Base-Backbone interact. energy: -1.006 local terms energy: -149.455557 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -521.456724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.456724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.968363 (E_RNA) where: Base-Base interactions energy: -396.565 where: short stacking energy: -142.452 Base-Backbone interact. energy: 0.714 local terms energy: -128.117994 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -550.633274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.633274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.257644 (E_RNA) where: Base-Base interactions energy: -412.206 where: short stacking energy: -151.816 Base-Backbone interact. energy: -0.587 local terms energy: -138.464635 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -40.584 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: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -527.430899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.430899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.026202 (E_RNA) where: Base-Base interactions energy: -389.474 where: short stacking energy: -140.631 Base-Backbone interact. energy: 0.688 local terms energy: -139.240869 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -505.730260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.730260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.849020 (E_RNA) where: Base-Base interactions energy: -383.247 where: short stacking energy: -145.786 Base-Backbone interact. energy: 4.301 local terms energy: -130.902573 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -514.157533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.157533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.231039 (E_RNA) where: Base-Base interactions energy: -382.556 where: short stacking energy: -144.496 Base-Backbone interact. energy: -1.767 local terms energy: -130.907832 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -608.933406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.933406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.089362 (E_RNA) where: Base-Base interactions energy: -444.660 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.004 local terms energy: -164.425682 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -606.306668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.306668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.370920 (E_RNA) where: Base-Base interactions energy: -447.331 where: short stacking energy: -171.818 Base-Backbone interact. energy: -0.214 local terms energy: -158.825348 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -571.593927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.593927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.605305 (E_RNA) where: Base-Base interactions energy: -423.529 where: short stacking energy: -165.279 Base-Backbone interact. energy: 2.381 local terms energy: -151.456386 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -551.854999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.854999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.360970 (E_RNA) where: Base-Base interactions energy: -409.600 where: short stacking energy: -148.828 Base-Backbone interact. energy: -0.156 local terms energy: -142.605770 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -37.946 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: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -558.779064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.779064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.061605 (E_RNA) where: Base-Base interactions energy: -414.943 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.584 local terms energy: -143.533991 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -518.966535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.966535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.066494 (E_RNA) where: Base-Base interactions energy: -387.698 where: short stacking energy: -145.460 Base-Backbone interact. energy: -0.239 local terms energy: -132.129392 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -38.671 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: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -547.404732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.404732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.525458 (E_RNA) where: Base-Base interactions energy: -391.564 where: short stacking energy: -144.108 Base-Backbone interact. energy: -0.937 local terms energy: -156.024601 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -41.139 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: 104 Temperature: 1.250000 Total energy: -524.735426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.735426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.869910 (E_RNA) where: Base-Base interactions energy: -396.214 where: short stacking energy: -150.716 Base-Backbone interact. energy: 2.869 local terms energy: -132.525339 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -498.397799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.397799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.868878 (E_RNA) where: Base-Base interactions energy: -378.076 where: short stacking energy: -137.970 Base-Backbone interact. energy: 3.811 local terms energy: -124.604487 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -502.804485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.804485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.602314 (E_RNA) where: Base-Base interactions energy: -379.746 where: short stacking energy: -140.303 Base-Backbone interact. energy: 0.048 local terms energy: -123.905142 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -37.960 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: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -611.292387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.292387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.406548 (E_RNA) where: Base-Base interactions energy: -452.113 where: short stacking energy: -174.526 Base-Backbone interact. energy: -0.003 local terms energy: -159.290235 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -50.286 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: 105 Temperature: 0.950000 Total energy: -610.695040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.695040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.762767 (E_RNA) where: Base-Base interactions energy: -449.134 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.400 local terms energy: -161.228086 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -574.279735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.279735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.225238 (E_RNA) where: Base-Base interactions energy: -422.707 where: short stacking energy: -161.314 Base-Backbone interact. energy: 0.346 local terms energy: -152.864629 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -560.460550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.460550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.962878 (E_RNA) where: Base-Base interactions energy: -411.793 where: short stacking energy: -154.089 Base-Backbone interact. energy: 0.637 local terms energy: -150.807023 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -557.455512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.455512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.108713 (E_RNA) where: Base-Base interactions energy: -405.346 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.780 local terms energy: -151.982471 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -38.773 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: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -559.026723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.026723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.631446 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -158.688 Base-Backbone interact. energy: 0.763 local terms energy: -144.340307 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -42.285 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: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -514.863208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.863208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.004331 (E_RNA) where: Base-Base interactions energy: -389.009 where: short stacking energy: -144.353 Base-Backbone interact. energy: 0.607 local terms energy: -128.602913 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -530.573795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.573795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.877734 (E_RNA) where: Base-Base interactions energy: -398.530 where: short stacking energy: -145.555 Base-Backbone interact. energy: -0.804 local terms energy: -132.543811 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -38.027 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: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -513.105825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.105825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.506099 (E_RNA) where: Base-Base interactions energy: -382.348 where: short stacking energy: -139.903 Base-Backbone interact. energy: -0.846 local terms energy: -132.311754 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -475.693880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.693880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.350412 (E_RNA) where: Base-Base interactions energy: -362.915 where: short stacking energy: -136.859 Base-Backbone interact. energy: -0.127 local terms energy: -117.309151 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -610.548531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.548531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.002387 (E_RNA) where: Base-Base interactions energy: -443.202 where: short stacking energy: -170.217 Base-Backbone interact. energy: -0.008 local terms energy: -167.791777 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -49.756 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: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -619.784164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.784164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.950215 (E_RNA) where: Base-Base interactions energy: -452.499 where: short stacking energy: -173.335 Base-Backbone interact. energy: -0.002 local terms energy: -167.449370 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -52.749 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: 106 Temperature: 1.000000 Total energy: -583.283155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.283155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.796446 (E_RNA) where: Base-Base interactions energy: -423.371 where: short stacking energy: -155.163 Base-Backbone interact. energy: -0.006 local terms energy: -160.419027 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -42.716 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: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -547.542532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.542532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.947224 (E_RNA) where: Base-Base interactions energy: -399.902 where: short stacking energy: -149.136 Base-Backbone interact. energy: -0.316 local terms energy: -148.729113 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -39.425 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: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -564.058556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.058556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.465396 (E_RNA) where: Base-Base interactions energy: -425.768 where: short stacking energy: -146.332 Base-Backbone interact. energy: -1.272 local terms energy: -137.425489 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -551.833862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.833862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.776252 (E_RNA) where: Base-Base interactions energy: -411.661 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.733 local terms energy: -140.382445 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -41.840 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: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -533.361822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.361822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.300752 (E_RNA) where: Base-Base interactions energy: -390.844 where: short stacking energy: -144.345 Base-Backbone interact. energy: 4.824 local terms energy: -148.280839 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -541.716575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.716575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.440628 (E_RNA) where: Base-Base interactions energy: -417.558 where: short stacking energy: -157.011 Base-Backbone interact. energy: 0.209 local terms energy: -125.091938 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -522.439808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.439808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.530161 (E_RNA) where: Base-Base interactions energy: -392.868 where: short stacking energy: -141.228 Base-Backbone interact. energy: -1.043 local terms energy: -129.619367 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -487.649940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.649940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.874111 (E_RNA) where: Base-Base interactions energy: -363.579 where: short stacking energy: -137.658 Base-Backbone interact. energy: 0.772 local terms energy: -126.066690 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -619.950645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.950645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.100717 (E_RNA) where: Base-Base interactions energy: -456.712 where: short stacking energy: -175.024 Base-Backbone interact. energy: -0.281 local terms energy: -163.107695 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -50.897 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: 107 Temperature: 0.950000 Total energy: -580.064434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.064434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.691967 (E_RNA) where: Base-Base interactions energy: -432.546 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.345 local terms energy: -148.801273 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -598.512610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.512610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.621395 (E_RNA) where: Base-Base interactions energy: -450.866 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.003 local terms energy: -148.578581 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -561.060763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.060763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.038461 (E_RNA) where: Base-Base interactions energy: -409.254 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.481 local terms energy: -152.304023 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -41.711 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: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -540.131689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.131689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.522551 (E_RNA) where: Base-Base interactions energy: -402.416 where: short stacking energy: -152.332 Base-Backbone interact. energy: 0.678 local terms energy: -138.784567 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -39.555 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: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -530.558218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.558218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.231653 (E_RNA) where: Base-Base interactions energy: -405.987 where: short stacking energy: -150.355 Base-Backbone interact. energy: 0.495 local terms energy: -125.739275 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -38.342 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: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -528.287463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.287463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.899038 (E_RNA) where: Base-Base interactions energy: -381.045 where: short stacking energy: -134.373 Base-Backbone interact. energy: 5.188 local terms energy: -153.041687 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -507.689684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.689684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.800207 (E_RNA) where: Base-Base interactions energy: -370.268 where: short stacking energy: -141.121 Base-Backbone interact. energy: 0.055 local terms energy: -138.587834 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -534.743898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.743898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.690352 (E_RNA) where: Base-Base interactions energy: -394.754 where: short stacking energy: -152.035 Base-Backbone interact. energy: -0.185 local terms energy: -140.751736 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -476.707159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.707159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.151885 (E_RNA) where: Base-Base interactions energy: -359.194 where: short stacking energy: -129.085 Base-Backbone interact. energy: 2.015 local terms energy: -121.973098 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -615.289932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.289932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.519511 (E_RNA) where: Base-Base interactions energy: -442.104 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.000 local terms energy: -173.415327 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -51.766 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: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -582.478583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.478583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.994497 (E_RNA) where: Base-Base interactions energy: -439.604 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.449 local terms energy: -142.941658 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -40.969 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: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -596.634328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.634328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.907508 (E_RNA) where: Base-Base interactions energy: -438.866 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.004 local terms energy: -158.703953 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -559.360041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.360041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.085769 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -150.932 Base-Backbone interact. energy: 0.231 local terms energy: -137.196570 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -542.956386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.956386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.456011 (E_RNA) where: Base-Base interactions energy: -406.869 where: short stacking energy: -151.047 Base-Backbone interact. energy: -1.174 local terms energy: -138.412971 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -530.390805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.390805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.343676 (E_RNA) where: Base-Base interactions energy: -395.899 where: short stacking energy: -140.672 Base-Backbone interact. energy: 6.838 local terms energy: -144.282570 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -514.189237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.189237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.820201 (E_RNA) where: Base-Base interactions energy: -385.002 where: short stacking energy: -131.682 Base-Backbone interact. energy: -1.279 local terms energy: -128.539599 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -35.755 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: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -524.045920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.045920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.499904 (E_RNA) where: Base-Base interactions energy: -393.175 where: short stacking energy: -146.768 Base-Backbone interact. energy: -0.446 local terms energy: -130.878474 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -39.199 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: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -487.698562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.698562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.834458 (E_RNA) where: Base-Base interactions energy: -359.605 where: short stacking energy: -131.326 Base-Backbone interact. energy: -0.317 local terms energy: -130.912934 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -39.175 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: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -507.366901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.366901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.195576 (E_RNA) where: Base-Base interactions energy: -380.605 where: short stacking energy: -143.442 Base-Backbone interact. energy: 6.199 local terms energy: -133.789610 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -615.946152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.946152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.183134 (E_RNA) where: Base-Base interactions energy: -453.100 where: short stacking energy: -173.347 Base-Backbone interact. energy: -0.043 local terms energy: -163.039354 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -608.693586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.693586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.811268 (E_RNA) where: Base-Base interactions energy: -443.870 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.042 local terms energy: -164.899210 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -50.605 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -572.230672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.230672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.433444 (E_RNA) where: Base-Base interactions energy: -414.639 where: short stacking energy: -152.138 Base-Backbone interact. energy: -1.226 local terms energy: -157.568409 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -573.197611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.197611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.810472 (E_RNA) where: Base-Base interactions energy: -427.289 where: short stacking energy: -155.463 Base-Backbone interact. energy: -1.479 local terms energy: -145.042496 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -548.964138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.964138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.091218 (E_RNA) where: Base-Base interactions energy: -406.779 where: short stacking energy: -148.062 Base-Backbone interact. energy: -0.568 local terms energy: -141.744001 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -36.931 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: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -535.145700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.145700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.354033 (E_RNA) where: Base-Base interactions energy: -406.450 where: short stacking energy: -151.574 Base-Backbone interact. energy: 0.651 local terms energy: -133.555011 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 4.208 (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: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -537.367220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.367220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.327258 (E_RNA) where: Base-Base interactions energy: -396.409 where: short stacking energy: -147.273 Base-Backbone interact. energy: -0.130 local terms energy: -141.787846 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -39.703 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: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -533.837043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.837043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.407140 (E_RNA) where: Base-Base interactions energy: -395.094 where: short stacking energy: -155.262 Base-Backbone interact. energy: 2.443 local terms energy: -141.756102 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -485.876506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.876506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.870843 (E_RNA) where: Base-Base interactions energy: -363.610 where: short stacking energy: -136.256 Base-Backbone interact. energy: -0.006 local terms energy: -124.254826 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -505.876365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.876365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.554582 (E_RNA) where: Base-Base interactions energy: -394.350 where: short stacking energy: -145.650 Base-Backbone interact. energy: 6.972 local terms energy: -119.177158 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -608.922385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.922385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.151585 (E_RNA) where: Base-Base interactions energy: -448.474 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.000 local terms energy: -160.676784 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -48.936 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: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -605.276246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.276246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.494116 (E_RNA) where: Base-Base interactions energy: -438.356 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.001 local terms energy: -167.136720 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -577.467988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.467988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.340573 (E_RNA) where: Base-Base interactions energy: -420.695 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.144 local terms energy: -157.501806 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -576.784711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.784711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.007553 (E_RNA) where: Base-Base interactions energy: -429.695 where: short stacking energy: -160.631 Base-Backbone interact. energy: 0.671 local terms energy: -147.983267 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -556.993743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.993743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.091978 (E_RNA) where: Base-Base interactions energy: -408.150 where: short stacking energy: -146.943 Base-Backbone interact. energy: -1.189 local terms energy: -148.753403 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -553.815903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.815903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.439635 (E_RNA) where: Base-Base interactions energy: -407.468 where: short stacking energy: -149.437 Base-Backbone interact. energy: 0.268 local terms energy: -147.239938 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -39.617 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: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -536.502384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.502384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.555957 (E_RNA) where: Base-Base interactions energy: -404.962 where: short stacking energy: -150.697 Base-Backbone interact. energy: 2.048 local terms energy: -134.642167 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -40.939 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: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -506.229452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.229452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.867104 (E_RNA) where: Base-Base interactions energy: -373.447 where: short stacking energy: -137.904 Base-Backbone interact. energy: 2.812 local terms energy: -139.231873 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -510.637060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.637060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.366751 (E_RNA) where: Base-Base interactions energy: -385.396 where: short stacking energy: -141.492 Base-Backbone interact. energy: -0.642 local terms energy: -125.328610 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -465.823883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.823883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.325360 (E_RNA) where: Base-Base interactions energy: -340.929 where: short stacking energy: -130.408 Base-Backbone interact. energy: 2.476 local terms energy: -129.872192 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -614.121964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.121964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.522369 (E_RNA) where: Base-Base interactions energy: -444.532 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.082 local terms energy: -169.908121 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -51.980 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: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -607.266348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.266348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.423092 (E_RNA) where: Base-Base interactions energy: -440.455 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.042 local terms energy: -166.926795 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -52.139 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: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -581.294704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.294704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.684861 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -160.192 Base-Backbone interact. energy: 1.667 local terms energy: -151.486519 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -44.189 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: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -570.641264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.641264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.410242 (E_RNA) where: Base-Base interactions energy: -430.161 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.831 local terms energy: -140.418345 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -541.654402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.654402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.047052 (E_RNA) where: Base-Base interactions energy: -411.407 where: short stacking energy: -152.406 Base-Backbone interact. energy: -0.317 local terms energy: -131.322916 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -41.059 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: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -532.489768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.489768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.737864 (E_RNA) where: Base-Base interactions energy: -395.219 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.437 local terms energy: -138.082334 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -40.788 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: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -524.937920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.937920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.826621 (E_RNA) where: Base-Base interactions energy: -398.836 where: short stacking energy: -135.812 Base-Backbone interact. energy: 0.535 local terms energy: -127.526413 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -38.602 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: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -521.538397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.538397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.178360 (E_RNA) where: Base-Base interactions energy: -385.229 where: short stacking energy: -138.971 Base-Backbone interact. energy: -1.688 local terms energy: -135.260623 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -505.106177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.106177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.970102 (E_RNA) where: Base-Base interactions energy: -383.885 where: short stacking energy: -144.652 Base-Backbone interact. energy: 0.019 local terms energy: -125.104053 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -477.103947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.103947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.935656 (E_RNA) where: Base-Base interactions energy: -347.308 where: short stacking energy: -119.840 Base-Backbone interact. energy: 0.323 local terms energy: -132.950226 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -613.697849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.697849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.915977 (E_RNA) where: Base-Base interactions energy: -450.135 where: short stacking energy: -170.665 Base-Backbone interact. energy: -0.001 local terms energy: -163.780781 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -51.423 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: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -618.548918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.548918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.660309 (E_RNA) where: Base-Base interactions energy: -455.126 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.450 local terms energy: -163.084904 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -582.651283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.651283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.999274 (E_RNA) where: Base-Base interactions energy: -426.420 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.967 local terms energy: -155.611616 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -42.831 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: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -581.409686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.409686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.222423 (E_RNA) where: Base-Base interactions energy: -426.777 where: short stacking energy: -158.932 Base-Backbone interact. energy: 1.276 local terms energy: -156.721554 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -44.673 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: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -556.161319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.161319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.565509 (E_RNA) where: Base-Base interactions energy: -411.655 where: short stacking energy: -151.231 Base-Backbone interact. energy: -1.032 local terms energy: -143.877694 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -42.648 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: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -526.902723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.902723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.861823 (E_RNA) where: Base-Base interactions energy: -394.583 where: short stacking energy: -139.719 Base-Backbone interact. energy: -0.326 local terms energy: -133.952931 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -527.995011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.995011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.281602 (E_RNA) where: Base-Base interactions energy: -396.031 where: short stacking energy: -145.924 Base-Backbone interact. energy: -0.177 local terms energy: -132.073767 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -518.887115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.887115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.356029 (E_RNA) where: Base-Base interactions energy: -402.174 where: short stacking energy: -142.217 Base-Backbone interact. energy: -1.028 local terms energy: -116.154165 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -36.020 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: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -515.686389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.686389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.386722 (E_RNA) where: Base-Base interactions energy: -389.806 where: short stacking energy: -143.900 Base-Backbone interact. energy: 0.940 local terms energy: -131.521375 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -484.740060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.740060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.705151 (E_RNA) where: Base-Base interactions energy: -362.987 where: short stacking energy: -127.239 Base-Backbone interact. energy: -0.071 local terms energy: -124.646911 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -617.624843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.624843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.022841 (E_RNA) where: Base-Base interactions energy: -447.778 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.005 local terms energy: -170.239572 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -610.478139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.478139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.681737 (E_RNA) where: Base-Base interactions energy: -446.030 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.156 local terms energy: -164.495502 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -579.065418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.065418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.341506 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -159.034 Base-Backbone interact. energy: 0.306 local terms energy: -151.328340 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 1.276 (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: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -565.472544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.472544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.511619 (E_RNA) where: Base-Base interactions energy: -421.946 where: short stacking energy: -161.396 Base-Backbone interact. energy: 2.159 local terms energy: -146.724716 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -42.027 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: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -546.482579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.482579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.194576 (E_RNA) where: Base-Base interactions energy: -415.868 where: short stacking energy: -156.072 Base-Backbone interact. energy: 0.397 local terms energy: -131.723676 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -41.901 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: 113 Temperature: 1.150000 Total energy: -539.036753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.036753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.355740 (E_RNA) where: Base-Base interactions energy: -401.382 where: short stacking energy: -140.399 Base-Backbone interact. energy: -0.956 local terms energy: -137.018099 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -39.395 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: 113 Temperature: 1.200000 Total energy: -541.780642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.780642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.374187 (E_RNA) where: Base-Base interactions energy: -404.346 where: short stacking energy: -144.653 Base-Backbone interact. energy: -1.049 local terms energy: -136.979240 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -41.625 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: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -528.935722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.935722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.927213 (E_RNA) where: Base-Base interactions energy: -387.019 where: short stacking energy: -135.267 Base-Backbone interact. energy: -0.068 local terms energy: -143.840239 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 1.991 (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: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -511.134564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.134564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.515624 (E_RNA) where: Base-Base interactions energy: -381.846 where: short stacking energy: -130.624 Base-Backbone interact. energy: 1.851 local terms energy: -132.521347 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -37.251 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: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -460.923781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.923781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.249606 (E_RNA) where: Base-Base interactions energy: -341.712 where: short stacking energy: -139.529 Base-Backbone interact. energy: -0.743 local terms energy: -125.794947 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 7.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -614.781434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.781434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.917830 (E_RNA) where: Base-Base interactions energy: -454.961 where: short stacking energy: -171.255 Base-Backbone interact. energy: -0.041 local terms energy: -159.915338 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -48.976 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: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -606.119045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.119045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.587541 (E_RNA) where: Base-Base interactions energy: -444.078 where: short stacking energy: -170.203 Base-Backbone interact. energy: -0.042 local terms energy: -162.538729 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -589.155830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.155830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.787425 (E_RNA) where: Base-Base interactions energy: -436.987 where: short stacking energy: -163.000 Base-Backbone interact. energy: -1.125 local terms energy: -151.675798 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -565.950591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.950591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.778895 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -159.185 Base-Backbone interact. energy: 1.145 local terms energy: -146.598151 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -541.518281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.518281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.219589 (E_RNA) where: Base-Base interactions energy: -398.927 where: short stacking energy: -153.835 Base-Backbone interact. energy: 2.266 local terms energy: -146.557649 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -532.016827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.016827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.154136 (E_RNA) where: Base-Base interactions energy: -402.021 where: short stacking energy: -149.754 Base-Backbone interact. energy: 1.940 local terms energy: -132.073348 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -39.404 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: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -539.116865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.116865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.464293 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -145.962 Base-Backbone interact. energy: 0.819 local terms energy: -144.487094 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -37.197 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: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -524.534486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.534486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.518450 (E_RNA) where: Base-Base interactions energy: -385.066 where: short stacking energy: -142.471 Base-Backbone interact. energy: 1.725 local terms energy: -143.177391 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -39.443 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: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -503.174976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.174976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.388501 (E_RNA) where: Base-Base interactions energy: -380.129 where: short stacking energy: -137.608 Base-Backbone interact. energy: -0.719 local terms energy: -123.540397 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -471.006940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.006940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.262516 (E_RNA) where: Base-Base interactions energy: -356.389 where: short stacking energy: -124.821 Base-Backbone interact. energy: 0.077 local terms energy: -118.949935 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -611.275862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.275862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.422575 (E_RNA) where: Base-Base interactions energy: -438.028 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.000 local terms energy: -173.394842 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -602.377849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.377849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.660801 (E_RNA) where: Base-Base interactions energy: -435.944 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.593 local terms energy: -166.124546 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -579.035194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.035194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.542515 (E_RNA) where: Base-Base interactions energy: -439.632 where: short stacking energy: -160.267 Base-Backbone interact. energy: -1.381 local terms energy: -138.529243 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -40.648 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: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -550.110227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.110227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.626279 (E_RNA) where: Base-Base interactions energy: -409.555 where: short stacking energy: -153.639 Base-Backbone interact. energy: 0.043 local terms energy: -141.114567 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -542.756802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.756802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.744562 (E_RNA) where: Base-Base interactions energy: -402.251 where: short stacking energy: -154.105 Base-Backbone interact. energy: 0.108 local terms energy: -141.601480 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -520.151781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.151781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.893602 (E_RNA) where: Base-Base interactions energy: -382.397 where: short stacking energy: -141.275 Base-Backbone interact. energy: 4.313 local terms energy: -144.809463 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 2.742 (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: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -543.707056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.707056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.411513 (E_RNA) where: Base-Base interactions energy: -413.560 where: short stacking energy: -151.528 Base-Backbone interact. energy: -0.235 local terms energy: -131.617186 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 1.704 (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: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -510.903207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.903207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.822194 (E_RNA) where: Base-Base interactions energy: -374.320 where: short stacking energy: -135.341 Base-Backbone interact. energy: 0.589 local terms energy: -140.091664 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -39.576 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: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -507.260323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.260323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.030343 (E_RNA) where: Base-Base interactions energy: -386.182 where: short stacking energy: -141.862 Base-Backbone interact. energy: -0.461 local terms energy: -121.388171 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -40.545 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: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -484.993622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.993622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.226493 (E_RNA) where: Base-Base interactions energy: -365.326 where: short stacking energy: -134.994 Base-Backbone interact. energy: 2.890 local terms energy: -124.790969 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 2.233 (S_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: 116 Temperature: 0.900000 Total energy: -611.110786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.110786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.119147 (E_RNA) where: Base-Base interactions energy: -450.572 where: short stacking energy: -173.477 Base-Backbone interact. energy: -0.169 local terms energy: -160.385764 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -611.065943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.065943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.351221 (E_RNA) where: Base-Base interactions energy: -444.927 where: short stacking energy: -175.591 Base-Backbone interact. energy: -0.003 local terms energy: -166.420858 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -562.763271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.763271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.559244 (E_RNA) where: Base-Base interactions energy: -420.206 where: short stacking energy: -155.353 Base-Backbone interact. energy: 0.897 local terms energy: -144.250029 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -38.724 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: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -571.055336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.055336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.571850 (E_RNA) where: Base-Base interactions energy: -437.083 where: short stacking energy: -160.037 Base-Backbone interact. energy: 6.043 local terms energy: -140.531650 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -551.487027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.487027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.748381 (E_RNA) where: Base-Base interactions energy: -421.509 where: short stacking energy: -158.137 Base-Backbone interact. energy: 1.309 local terms energy: -131.548356 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -545.136439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.136439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.491312 (E_RNA) where: Base-Base interactions energy: -412.606 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.296 local terms energy: -132.589367 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -528.419545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.419545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.321686 (E_RNA) where: Base-Base interactions energy: -393.355 where: short stacking energy: -145.156 Base-Backbone interact. energy: -0.463 local terms energy: -136.503327 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 1.902 (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: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -509.433881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.433881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.331778 (E_RNA) where: Base-Base interactions energy: -404.086 where: short stacking energy: -147.588 Base-Backbone interact. energy: 0.399 local terms energy: -106.645258 where: bonds (distance) C4'-P energy: 0.088 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -480.499384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.499384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.283065 (E_RNA) where: Base-Base interactions energy: -350.752 where: short stacking energy: -123.044 Base-Backbone interact. energy: 0.926 local terms energy: -131.456621 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -38.053 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: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -499.208266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.208266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.621251 (E_RNA) where: Base-Base interactions energy: -372.627 where: short stacking energy: -138.951 Base-Backbone interact. energy: -0.350 local terms energy: -129.643722 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -619.539719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.539719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.695666 (E_RNA) where: Base-Base interactions energy: -453.023 where: short stacking energy: -175.673 Base-Backbone interact. energy: -0.239 local terms energy: -167.295459 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -573.319520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.319520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.756457 (E_RNA) where: Base-Base interactions energy: -429.941 where: short stacking energy: -165.933 Base-Backbone interact. energy: 1.915 local terms energy: -145.731125 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -41.590 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: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -604.705441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.705441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.924361 (E_RNA) where: Base-Base interactions energy: -445.778 where: short stacking energy: -172.654 Base-Backbone interact. energy: -0.001 local terms energy: -159.144827 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -53.123 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -564.035192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.035192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.290700 (E_RNA) where: Base-Base interactions energy: -418.290 where: short stacking energy: -155.022 Base-Backbone interact. energy: 0.284 local terms energy: -146.285408 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -41.055 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: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -553.678966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.678966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.451131 (E_RNA) where: Base-Base interactions energy: -405.588 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.070 local terms energy: -149.792640 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -546.115022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.115022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.210833 (E_RNA) where: Base-Base interactions energy: -396.859 where: short stacking energy: -146.441 Base-Backbone interact. energy: -1.615 local terms energy: -148.737496 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -521.644210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.644210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.186108 (E_RNA) where: Base-Base interactions energy: -397.694 where: short stacking energy: -137.726 Base-Backbone interact. energy: -1.496 local terms energy: -125.996091 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 3.542 (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: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -519.671770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.671770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.340110 (E_RNA) where: Base-Base interactions energy: -389.573 where: short stacking energy: -145.034 Base-Backbone interact. energy: -0.290 local terms energy: -130.476837 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -36.476 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: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -499.213227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.213227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.076149 (E_RNA) where: Base-Base interactions energy: -371.941 where: short stacking energy: -138.440 Base-Backbone interact. energy: 1.491 local terms energy: -130.626525 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -36.875 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: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -500.822405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.822405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.128710 (E_RNA) where: Base-Base interactions energy: -383.852 where: short stacking energy: -140.714 Base-Backbone interact. energy: -0.525 local terms energy: -117.751401 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -612.077641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.077641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.632253 (E_RNA) where: Base-Base interactions energy: -447.750 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.001 local terms energy: -164.881215 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -590.921250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.921250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.199023 (E_RNA) where: Base-Base interactions energy: -435.598 where: short stacking energy: -162.174 Base-Backbone interact. energy: 2.064 local terms energy: -157.664272 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -42.784 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: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -598.168947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.168947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.467443 (E_RNA) where: Base-Base interactions energy: -442.933 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.042 local terms energy: -155.493187 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -549.696064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.696064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.030569 (E_RNA) where: Base-Base interactions energy: -417.831 where: short stacking energy: -158.568 Base-Backbone interact. energy: 1.527 local terms energy: -133.726357 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -38.626 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: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -566.970671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.970671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.630516 (E_RNA) where: Base-Base interactions energy: -423.467 where: short stacking energy: -154.990 Base-Backbone interact. energy: -0.510 local terms energy: -143.653561 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -42.898 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: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -534.684398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.684398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.367529 (E_RNA) where: Base-Base interactions energy: -387.628 where: short stacking energy: -145.737 Base-Backbone interact. energy: 2.165 local terms energy: -149.904255 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -531.102782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.102782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.271563 (E_RNA) where: Base-Base interactions energy: -402.022 where: short stacking energy: -151.482 Base-Backbone interact. energy: 1.801 local terms energy: -132.050590 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -528.887500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.887500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.080955 (E_RNA) where: Base-Base interactions energy: -394.573 where: short stacking energy: -147.255 Base-Backbone interact. energy: -1.954 local terms energy: -136.553822 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 4.193 (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: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -517.752449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.752449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.451597 (E_RNA) where: Base-Base interactions energy: -396.043 where: short stacking energy: -140.970 Base-Backbone interact. energy: 2.542 local terms energy: -126.951146 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -508.276507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.276507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.325891 (E_RNA) where: Base-Base interactions energy: -382.921 where: short stacking energy: -140.759 Base-Backbone interact. energy: 6.226 local terms energy: -132.630549 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -37.760 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: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -616.236878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.236878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.761936 (E_RNA) where: Base-Base interactions energy: -449.881 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.280 local terms energy: -166.601592 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -50.763 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: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -607.014925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.014925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.085978 (E_RNA) where: Base-Base interactions energy: -449.882 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.002 local terms energy: -157.201983 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -574.968828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.968828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.218793 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -153.834 Base-Backbone interact. energy: -1.278 local terms energy: -150.120317 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -42.873 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: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -562.801890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.801890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.333174 (E_RNA) where: Base-Base interactions energy: -418.454 where: short stacking energy: -150.243 Base-Backbone interact. energy: 0.732 local terms energy: -145.611024 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -43.516 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: 119 Temperature: 1.100000 Total energy: -572.596941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.596941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.017051 (E_RNA) where: Base-Base interactions energy: -427.028 where: short stacking energy: -158.343 Base-Backbone interact. energy: 0.505 local terms energy: -146.493408 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -530.191676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.191676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.674989 (E_RNA) where: Base-Base interactions energy: -384.493 where: short stacking energy: -145.551 Base-Backbone interact. energy: 0.482 local terms energy: -149.664072 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 3.483 (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: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -526.638693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.638693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.025364 (E_RNA) where: Base-Base interactions energy: -383.206 where: short stacking energy: -146.818 Base-Backbone interact. energy: -0.391 local terms energy: -144.427829 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -532.977815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.977815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.629389 (E_RNA) where: Base-Base interactions energy: -404.536 where: short stacking energy: -152.983 Base-Backbone interact. energy: -0.355 local terms energy: -128.738414 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -518.734821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.734821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.991202 (E_RNA) where: Base-Base interactions energy: -383.669 where: short stacking energy: -147.503 Base-Backbone interact. energy: 1.126 local terms energy: -137.448428 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -515.203619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.203619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.613115 (E_RNA) where: Base-Base interactions energy: -385.362 where: short stacking energy: -143.284 Base-Backbone interact. energy: 1.869 local terms energy: -132.120464 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -37.863 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: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -615.066935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.066935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.640562 (E_RNA) where: Base-Base interactions energy: -454.588 where: short stacking energy: -175.234 Base-Backbone interact. energy: -0.001 local terms energy: -161.051928 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -607.836339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.836339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.056208 (E_RNA) where: Base-Base interactions energy: -448.388 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.124 local terms energy: -159.544161 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -47.965 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: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -573.869386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.869386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.113290 (E_RNA) where: Base-Base interactions energy: -432.225 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.935 local terms energy: -140.952949 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -41.948 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: 120 Temperature: 1.050000 Total energy: -559.805444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.805444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.159250 (E_RNA) where: Base-Base interactions energy: -412.813 where: short stacking energy: -154.345 Base-Backbone interact. energy: -1.094 local terms energy: -146.252476 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -41.288 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: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -554.906183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.906183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.023221 (E_RNA) where: Base-Base interactions energy: -408.378 where: short stacking energy: -155.268 Base-Backbone interact. energy: 2.201 local terms energy: -149.847205 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -41.608 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: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -537.549978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.549978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.276844 (E_RNA) where: Base-Base interactions energy: -406.121 where: short stacking energy: -143.328 Base-Backbone interact. energy: 2.417 local terms energy: -134.572563 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -39.024 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: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -531.322877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.322877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.071405 (E_RNA) where: Base-Base interactions energy: -387.917 where: short stacking energy: -146.976 Base-Backbone interact. energy: -0.641 local terms energy: -143.513461 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -39.102 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: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -501.890241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.890241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.370595 (E_RNA) where: Base-Base interactions energy: -379.006 where: short stacking energy: -144.154 Base-Backbone interact. energy: -0.441 local terms energy: -124.922638 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -513.031831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.031831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.297161 (E_RNA) where: Base-Base interactions energy: -387.458 where: short stacking energy: -143.863 Base-Backbone interact. energy: 1.591 local terms energy: -128.430561 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -38.499 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: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -496.257488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.257488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.986385 (E_RNA) where: Base-Base interactions energy: -371.183 where: short stacking energy: -124.720 Base-Backbone interact. energy: 0.676 local terms energy: -126.479555 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -609.329689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.329689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.706973 (E_RNA) where: Base-Base interactions energy: -449.193 where: short stacking energy: -174.153 Base-Backbone interact. energy: -0.002 local terms energy: -160.784465 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -52.734 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -609.923373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.923373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.190150 (E_RNA) where: Base-Base interactions energy: -446.353 where: short stacking energy: -173.844 Base-Backbone interact. energy: -0.006 local terms energy: -163.830546 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -582.342591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.342591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.270996 (E_RNA) where: Base-Base interactions energy: -425.738 where: short stacking energy: -161.028 Base-Backbone interact. energy: -1.533 local terms energy: -156.000149 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -561.302245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.302245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.761400 (E_RNA) where: Base-Base interactions energy: -414.496 where: short stacking energy: -158.301 Base-Backbone interact. energy: 0.534 local terms energy: -147.799046 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -40.586 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: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -537.548178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.548178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.099032 (E_RNA) where: Base-Base interactions energy: -405.839 where: short stacking energy: -150.669 Base-Backbone interact. energy: 0.002 local terms energy: -132.262843 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -550.867808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.867808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.460062 (E_RNA) where: Base-Base interactions energy: -411.978 where: short stacking energy: -153.656 Base-Backbone interact. energy: 0.029 local terms energy: -139.510871 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -38.825 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: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -527.554654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.554654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.435357 (E_RNA) where: Base-Base interactions energy: -400.402 where: short stacking energy: -151.704 Base-Backbone interact. energy: 9.911 local terms energy: -137.944268 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -512.865256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.865256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.849705 (E_RNA) where: Base-Base interactions energy: -396.799 where: short stacking energy: -149.591 Base-Backbone interact. energy: -0.786 local terms energy: -116.265132 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -40.269 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: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -494.671961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.671961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.549004 (E_RNA) where: Base-Base interactions energy: -368.227 where: short stacking energy: -135.539 Base-Backbone interact. energy: 2.410 local terms energy: -131.731484 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -468.088780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.088780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.808508 (E_RNA) where: Base-Base interactions energy: -360.002 where: short stacking energy: -129.826 Base-Backbone interact. energy: 0.832 local terms energy: -118.638656 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 9.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -610.733227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.733227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.040033 (E_RNA) where: Base-Base interactions energy: -454.894 where: short stacking energy: -172.149 Base-Backbone interact. energy: -0.001 local terms energy: -156.222120 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -608.450906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.450906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.736009 (E_RNA) where: Base-Base interactions energy: -446.943 where: short stacking energy: -172.983 Base-Backbone interact. energy: -0.001 local terms energy: -161.792507 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -570.858206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.858206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.973820 (E_RNA) where: Base-Base interactions energy: -426.937 where: short stacking energy: -157.783 Base-Backbone interact. energy: 0.134 local terms energy: -144.170680 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -563.788148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.788148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.196048 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -156.683 Base-Backbone interact. energy: 0.028 local terms energy: -142.932661 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -549.787794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.787794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.033508 (E_RNA) where: Base-Base interactions energy: -412.881 where: short stacking energy: -152.852 Base-Backbone interact. energy: -0.211 local terms energy: -136.942013 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -542.650418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.650418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.041373 (E_RNA) where: Base-Base interactions energy: -402.396 where: short stacking energy: -142.017 Base-Backbone interact. energy: 1.277 local terms energy: -141.922573 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -544.007230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.007230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.804805 (E_RNA) where: Base-Base interactions energy: -416.400 where: short stacking energy: -150.567 Base-Backbone interact. energy: 0.239 local terms energy: -128.643978 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -520.766870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.766870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.099531 (E_RNA) where: Base-Base interactions energy: -399.645 where: short stacking energy: -145.933 Base-Backbone interact. energy: 4.112 local terms energy: -125.567042 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -496.939438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.939438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.933409 (E_RNA) where: Base-Base interactions energy: -370.725 where: short stacking energy: -134.030 Base-Backbone interact. energy: 2.288 local terms energy: -129.496351 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -31.633 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: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -496.113999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.113999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.410710 (E_RNA) where: Base-Base interactions energy: -373.738 where: short stacking energy: -142.256 Base-Backbone interact. energy: 2.815 local terms energy: -129.487292 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -610.929981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.929981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.058719 (E_RNA) where: Base-Base interactions energy: -450.816 where: short stacking energy: -174.565 Base-Backbone interact. energy: -0.047 local terms energy: -160.195310 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -48.468 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -608.335293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.335293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.459887 (E_RNA) where: Base-Base interactions energy: -441.566 where: short stacking energy: -167.375 Base-Backbone interact. energy: -0.003 local terms energy: -166.890511 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -52.644 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: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -572.531975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.531975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.781650 (E_RNA) where: Base-Base interactions energy: -423.170 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.814 local terms energy: -148.797230 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -568.774590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.774590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.166089 (E_RNA) where: Base-Base interactions energy: -421.305 where: short stacking energy: -156.472 Base-Backbone interact. energy: 1.502 local terms energy: -149.362553 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -540.673442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.673442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.696310 (E_RNA) where: Base-Base interactions energy: -407.863 where: short stacking energy: -153.095 Base-Backbone interact. energy: -0.387 local terms energy: -134.446207 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -556.706208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.706208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.095818 (E_RNA) where: Base-Base interactions energy: -424.070 where: short stacking energy: -152.856 Base-Backbone interact. energy: 1.494 local terms energy: -134.519618 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -39.676 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: 123 Temperature: 1.200000 Total energy: -544.291551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.291551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.885675 (E_RNA) where: Base-Base interactions energy: -413.074 where: short stacking energy: -152.871 Base-Backbone interact. energy: 1.036 local terms energy: -132.846964 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -38.816 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: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -502.452813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.452813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.884290 (E_RNA) where: Base-Base interactions energy: -392.180 where: short stacking energy: -137.092 Base-Backbone interact. energy: -0.091 local terms energy: -115.613091 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -502.232345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.232345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.196230 (E_RNA) where: Base-Base interactions energy: -370.142 where: short stacking energy: -135.780 Base-Backbone interact. energy: 1.027 local terms energy: -134.080365 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -36.056 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: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -508.221343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.221343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.368597 (E_RNA) where: Base-Base interactions energy: -374.988 where: short stacking energy: -140.914 Base-Backbone interact. energy: 1.430 local terms energy: -137.809777 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -620.920818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.920818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.031984 (E_RNA) where: Base-Base interactions energy: -447.457 where: short stacking energy: -170.536 Base-Backbone interact. energy: -0.001 local terms energy: -173.573916 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -50.563 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: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -606.615922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.615922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.967554 (E_RNA) where: Base-Base interactions energy: -445.740 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.122 local terms energy: -161.247227 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -578.247631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.247631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.177951 (E_RNA) where: Base-Base interactions energy: -426.727 where: short stacking energy: -154.516 Base-Backbone interact. energy: -0.600 local terms energy: -151.850553 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -41.797 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: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -568.798561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.798561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.132115 (E_RNA) where: Base-Base interactions energy: -417.564 where: short stacking energy: -155.132 Base-Backbone interact. energy: -1.574 local terms energy: -149.993240 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -549.018340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.018340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.514337 (E_RNA) where: Base-Base interactions energy: -413.811 where: short stacking energy: -151.683 Base-Backbone interact. energy: 0.042 local terms energy: -136.745355 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -537.517283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.517283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.909706 (E_RNA) where: Base-Base interactions energy: -411.079 where: short stacking energy: -153.500 Base-Backbone interact. energy: -0.149 local terms energy: -127.681867 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -540.768093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.768093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.499363 (E_RNA) where: Base-Base interactions energy: -402.247 where: short stacking energy: -144.331 Base-Backbone interact. energy: 3.477 local terms energy: -142.729718 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -39.906 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: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -506.262488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.262488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.878975 (E_RNA) where: Base-Base interactions energy: -370.019 where: short stacking energy: -135.841 Base-Backbone interact. energy: -0.559 local terms energy: -138.301109 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -497.324826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.324826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.578077 (E_RNA) where: Base-Base interactions energy: -377.409 where: short stacking energy: -136.902 Base-Backbone interact. energy: -0.770 local terms energy: -121.398412 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -532.001799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.001799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.447564 (E_RNA) where: Base-Base interactions energy: -403.933 where: short stacking energy: -151.277 Base-Backbone interact. energy: 0.110 local terms energy: -128.624815 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -618.815584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.815584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.841698 (E_RNA) where: Base-Base interactions energy: -454.530 where: short stacking energy: -171.493 Base-Backbone interact. energy: -0.056 local terms energy: -164.256168 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -51.093 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: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -607.349647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.349647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.816286 (E_RNA) where: Base-Base interactions energy: -442.656 where: short stacking energy: -169.020 Base-Backbone interact. energy: -0.001 local terms energy: -165.158933 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -583.772009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.772009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.155626 (E_RNA) where: Base-Base interactions energy: -425.516 where: short stacking energy: -154.893 Base-Backbone interact. energy: -0.583 local terms energy: -158.056351 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -42.401 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: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -568.690372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.690372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.518579 (E_RNA) where: Base-Base interactions energy: -419.974 where: short stacking energy: -160.844 Base-Backbone interact. energy: 0.909 local terms energy: -150.453957 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -562.707217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.707217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.060775 (E_RNA) where: Base-Base interactions energy: -422.149 where: short stacking energy: -151.650 Base-Backbone interact. energy: -0.286 local terms energy: -140.625549 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -40.983 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: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -550.087811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.087811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.161215 (E_RNA) where: Base-Base interactions energy: -414.269 where: short stacking energy: -150.133 Base-Backbone interact. energy: -0.811 local terms energy: -135.081837 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -538.442035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.442035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.723671 (E_RNA) where: Base-Base interactions energy: -399.623 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.071 local terms energy: -141.029647 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -41.679 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: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -497.045929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.045929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.587909 (E_RNA) where: Base-Base interactions energy: -382.637 where: short stacking energy: -139.369 Base-Backbone interact. energy: 2.544 local terms energy: -118.495391 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -35.927 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: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -512.107408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.107408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.610310 (E_RNA) where: Base-Base interactions energy: -390.147 where: short stacking energy: -138.510 Base-Backbone interact. energy: 1.494 local terms energy: -123.957904 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -486.462783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.462783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.535124 (E_RNA) where: Base-Base interactions energy: -357.557 where: short stacking energy: -130.826 Base-Backbone interact. energy: -0.049 local terms energy: -129.929478 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -39.350 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: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -608.289830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.289830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.447489 (E_RNA) where: Base-Base interactions energy: -447.005 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.004 local terms energy: -161.438465 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.041 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: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -612.267372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.267372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.481395 (E_RNA) where: Base-Base interactions energy: -440.202 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.002 local terms energy: -172.277840 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -49.719 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: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -583.442238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.442238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.868521 (E_RNA) where: Base-Base interactions energy: -427.958 where: short stacking energy: -159.517 Base-Backbone interact. energy: 1.053 local terms energy: -157.963905 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -567.734491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.734491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.359292 (E_RNA) where: Base-Base interactions energy: -410.105 where: short stacking energy: -154.525 Base-Backbone interact. energy: 2.858 local terms energy: -161.111723 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -42.563 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: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -561.691414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.691414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.930256 (E_RNA) where: Base-Base interactions energy: -419.022 where: short stacking energy: -158.278 Base-Backbone interact. energy: 4.894 local terms energy: -147.802632 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -554.461058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.461058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.220013 (E_RNA) where: Base-Base interactions energy: -406.444 where: short stacking energy: -149.353 Base-Backbone interact. energy: 2.174 local terms energy: -150.950025 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -530.013071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.013071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.559360 (E_RNA) where: Base-Base interactions energy: -398.825 where: short stacking energy: -149.832 Base-Backbone interact. energy: 0.647 local terms energy: -133.381669 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -526.643731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.643731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.017768 (E_RNA) where: Base-Base interactions energy: -391.671 where: short stacking energy: -143.887 Base-Backbone interact. energy: 2.226 local terms energy: -137.572120 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -508.201384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.201384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.966758 (E_RNA) where: Base-Base interactions energy: -381.199 where: short stacking energy: -141.358 Base-Backbone interact. energy: -0.788 local terms energy: -126.979064 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -501.348748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.348748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.090747 (E_RNA) where: Base-Base interactions energy: -376.977 where: short stacking energy: -136.431 Base-Backbone interact. energy: -0.664 local terms energy: -125.450581 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -617.702115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.702115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.778787 (E_RNA) where: Base-Base interactions energy: -453.965 where: short stacking energy: -167.609 Base-Backbone interact. energy: 3.174 local terms energy: -166.988069 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -608.674889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.674889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.934909 (E_RNA) where: Base-Base interactions energy: -441.856 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.000 local terms energy: -167.079163 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -576.742242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.742242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.575353 (E_RNA) where: Base-Base interactions energy: -426.594 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.047 local terms energy: -150.934399 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -565.258309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.258309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.555878 (E_RNA) where: Base-Base interactions energy: -424.866 where: short stacking energy: -160.554 Base-Backbone interact. energy: 0.794 local terms energy: -141.482986 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -42.487 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: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -549.884355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.884355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.532179 (E_RNA) where: Base-Base interactions energy: -407.823 where: short stacking energy: -149.321 Base-Backbone interact. energy: -0.601 local terms energy: -142.443265 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -542.251649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.251649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.720065 (E_RNA) where: Base-Base interactions energy: -406.822 where: short stacking energy: -146.500 Base-Backbone interact. energy: -0.182 local terms energy: -135.716057 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -525.299010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.299010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.790468 (E_RNA) where: Base-Base interactions energy: -392.273 where: short stacking energy: -152.168 Base-Backbone interact. energy: -1.609 local terms energy: -132.907996 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 1.491 (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: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -521.140777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.140777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.494672 (E_RNA) where: Base-Base interactions energy: -391.664 where: short stacking energy: -143.358 Base-Backbone interact. energy: -0.545 local terms energy: -129.285751 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -515.514991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.514991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.110420 (E_RNA) where: Base-Base interactions energy: -393.541 where: short stacking energy: -141.507 Base-Backbone interact. energy: -0.083 local terms energy: -126.486023 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -516.734091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.734091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.477022 (E_RNA) where: Base-Base interactions energy: -386.766 where: short stacking energy: -134.780 Base-Backbone interact. energy: 1.618 local terms energy: -132.328267 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -43.624 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: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -614.977167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.977167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.147125 (E_RNA) where: Base-Base interactions energy: -452.766 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.000 local terms energy: -163.857005 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -600.006788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.006788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.163025 (E_RNA) where: Base-Base interactions energy: -441.363 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.005 local terms energy: -158.795198 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -577.460976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.460976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.847712 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -152.252 Base-Backbone interact. energy: -0.456 local terms energy: -154.797955 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -556.771671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.771671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.689434 (E_RNA) where: Base-Base interactions energy: -412.740 where: short stacking energy: -154.734 Base-Backbone interact. energy: 0.489 local terms energy: -145.437732 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -42.823 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: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -554.340451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.340451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.587896 (E_RNA) where: Base-Base interactions energy: -410.902 where: short stacking energy: -151.379 Base-Backbone interact. energy: 1.253 local terms energy: -144.939543 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -535.867123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.867123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.585523 (E_RNA) where: Base-Base interactions energy: -398.014 where: short stacking energy: -144.667 Base-Backbone interact. energy: -0.795 local terms energy: -140.343640 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -522.599578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.599578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.046925 (E_RNA) where: Base-Base interactions energy: -387.965 where: short stacking energy: -144.337 Base-Backbone interact. energy: -0.234 local terms energy: -135.847847 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -37.815 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: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -508.080649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.080649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.085745 (E_RNA) where: Base-Base interactions energy: -370.612 where: short stacking energy: -134.247 Base-Backbone interact. energy: 0.133 local terms energy: -139.606481 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -510.695597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.695597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.111285 (E_RNA) where: Base-Base interactions energy: -386.421 where: short stacking energy: -140.185 Base-Backbone interact. energy: -1.024 local terms energy: -123.666856 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -490.118648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.118648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.124927 (E_RNA) where: Base-Base interactions energy: -377.082 where: short stacking energy: -137.419 Base-Backbone interact. energy: -0.141 local terms energy: -113.901370 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -620.615249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.615249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.060441 (E_RNA) where: Base-Base interactions energy: -449.168 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.000 local terms energy: -171.891835 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -592.779300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.779300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.084018 (E_RNA) where: Base-Base interactions energy: -442.270 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.624 local terms energy: -150.190731 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -593.847689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.847689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.119622 (E_RNA) where: Base-Base interactions energy: -443.839 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.003 local terms energy: -150.277511 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.257 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: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -556.575997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.575997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.922411 (E_RNA) where: Base-Base interactions energy: -422.981 where: short stacking energy: -152.620 Base-Backbone interact. energy: -1.703 local terms energy: -132.237833 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -39.056 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: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -555.865497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.865497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.889430 (E_RNA) where: Base-Base interactions energy: -403.507 where: short stacking energy: -151.392 Base-Backbone interact. energy: -0.447 local terms energy: -152.935347 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -42.644 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: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -545.242251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.242251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.598871 (E_RNA) where: Base-Base interactions energy: -410.595 where: short stacking energy: -151.760 Base-Backbone interact. energy: 3.787 local terms energy: -138.791135 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -40.442 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: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -527.831378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.831378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.262069 (E_RNA) where: Base-Base interactions energy: -403.953 where: short stacking energy: -143.398 Base-Backbone interact. energy: 0.900 local terms energy: -125.208667 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -505.374210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.374210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.461623 (E_RNA) where: Base-Base interactions energy: -372.351 where: short stacking energy: -129.280 Base-Backbone interact. energy: -0.315 local terms energy: -136.795611 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -33.575 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: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -511.973794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.973794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.095137 (E_RNA) where: Base-Base interactions energy: -375.869 where: short stacking energy: -138.403 Base-Backbone interact. energy: 2.036 local terms energy: -140.262652 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -507.985252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.985252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.618403 (E_RNA) where: Base-Base interactions energy: -374.868 where: short stacking energy: -140.292 Base-Backbone interact. energy: -1.009 local terms energy: -132.740827 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -40.531 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: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -614.621481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.621481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.969631 (E_RNA) where: Base-Base interactions energy: -448.474 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.005 local terms energy: -166.491199 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -50.634 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: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -592.541393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.541393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.303973 (E_RNA) where: Base-Base interactions energy: -441.730 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.336 local terms energy: -151.237628 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -42.575 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: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -606.729370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.729370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.990200 (E_RNA) where: Base-Base interactions energy: -443.201 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.046 local terms energy: -163.743165 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -49.926 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: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -559.490129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.490129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.350048 (E_RNA) where: Base-Base interactions energy: -419.503 where: short stacking energy: -149.192 Base-Backbone interact. energy: 2.709 local terms energy: -143.556658 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -545.875095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.875095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.430484 (E_RNA) where: Base-Base interactions energy: -411.224 where: short stacking energy: -156.384 Base-Backbone interact. energy: 2.069 local terms energy: -138.275236 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -540.139083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.139083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.621195 (E_RNA) where: Base-Base interactions energy: -405.897 where: short stacking energy: -148.385 Base-Backbone interact. energy: -0.710 local terms energy: -134.013388 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -516.254046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.254046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.803150 (E_RNA) where: Base-Base interactions energy: -378.387 where: short stacking energy: -140.722 Base-Backbone interact. energy: 1.844 local terms energy: -142.260395 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -511.427035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.427035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.187962 (E_RNA) where: Base-Base interactions energy: -387.309 where: short stacking energy: -144.907 Base-Backbone interact. energy: -0.450 local terms energy: -124.429372 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -39.554 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: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -531.406079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.406079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.657464 (E_RNA) where: Base-Base interactions energy: -392.716 where: short stacking energy: -144.561 Base-Backbone interact. energy: 0.020 local terms energy: -138.961558 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -495.957247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.957247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.448865 (E_RNA) where: Base-Base interactions energy: -368.281 where: short stacking energy: -135.119 Base-Backbone interact. energy: -0.048 local terms energy: -131.119444 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -613.168717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.168717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.569405 (E_RNA) where: Base-Base interactions energy: -443.387 where: short stacking energy: -171.719 Base-Backbone interact. energy: -0.001 local terms energy: -170.181996 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -50.539 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: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -606.456659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.456659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.705593 (E_RNA) where: Base-Base interactions energy: -440.764 where: short stacking energy: -171.366 Base-Backbone interact. energy: -0.026 local terms energy: -165.915365 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -50.020 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: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -594.387159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.387159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.853455 (E_RNA) where: Base-Base interactions energy: -437.337 where: short stacking energy: -161.640 Base-Backbone interact. energy: 0.020 local terms energy: -157.536348 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -563.981710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.981710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.193562 (E_RNA) where: Base-Base interactions energy: -410.517 where: short stacking energy: -153.799 Base-Backbone interact. energy: 0.662 local terms energy: -155.338651 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -544.025917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.025917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.417403 (E_RNA) where: Base-Base interactions energy: -398.958 where: short stacking energy: -143.406 Base-Backbone interact. energy: -0.171 local terms energy: -146.288396 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -522.336413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.336413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.271992 (E_RNA) where: Base-Base interactions energy: -396.379 where: short stacking energy: -148.874 Base-Backbone interact. energy: -0.931 local terms energy: -127.961313 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -535.955348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.955348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.776335 (E_RNA) where: Base-Base interactions energy: -397.749 where: short stacking energy: -148.206 Base-Backbone interact. energy: -1.001 local terms energy: -139.026212 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -39.188 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: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -527.677468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.677468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.923222 (E_RNA) where: Base-Base interactions energy: -401.722 where: short stacking energy: -145.932 Base-Backbone interact. energy: 2.566 local terms energy: -129.767030 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -509.319787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.319787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.209867 (E_RNA) where: Base-Base interactions energy: -378.342 where: short stacking energy: -135.747 Base-Backbone interact. energy: 3.457 local terms energy: -136.325666 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -488.321430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.321430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.592043 (E_RNA) where: Base-Base interactions energy: -366.137 where: short stacking energy: -134.814 Base-Backbone interact. energy: 1.310 local terms energy: -128.765223 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -611.882215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.882215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.903907 (E_RNA) where: Base-Base interactions energy: -452.436 where: short stacking energy: -170.436 Base-Backbone interact. energy: -0.001 local terms energy: -159.466838 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -607.656856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.656856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.835975 (E_RNA) where: Base-Base interactions energy: -446.721 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.001 local terms energy: -161.114162 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -572.783502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.783502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.103053 (E_RNA) where: Base-Base interactions energy: -426.346 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.916 local terms energy: -145.841381 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -563.098388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.098388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.492027 (E_RNA) where: Base-Base interactions energy: -414.035 where: short stacking energy: -151.359 Base-Backbone interact. energy: -1.517 local terms energy: -147.939062 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -40.407 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: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -564.180878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.180878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.919330 (E_RNA) where: Base-Base interactions energy: -421.415 where: short stacking energy: -157.961 Base-Backbone interact. energy: 2.188 local terms energy: -145.692698 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -547.177843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.177843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.669226 (E_RNA) where: Base-Base interactions energy: -405.547 where: short stacking energy: -146.482 Base-Backbone interact. energy: -0.341 local terms energy: -141.781433 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -41.557 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: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -537.138973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.138973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.352461 (E_RNA) where: Base-Base interactions energy: -410.248 where: short stacking energy: -155.205 Base-Backbone interact. energy: 0.287 local terms energy: -127.391530 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -520.078530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.078530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.473756 (E_RNA) where: Base-Base interactions energy: -407.512 where: short stacking energy: -153.690 Base-Backbone interact. energy: 2.193 local terms energy: -115.154966 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -500.044049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.044049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.187118 (E_RNA) where: Base-Base interactions energy: -383.018 where: short stacking energy: -140.865 Base-Backbone interact. energy: 0.540 local terms energy: -124.709730 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -491.931933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.931933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.955934 (E_RNA) where: Base-Base interactions energy: -377.290 where: short stacking energy: -140.703 Base-Backbone interact. energy: 0.501 local terms energy: -116.167329 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -613.173996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.173996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.563153 (E_RNA) where: Base-Base interactions energy: -446.473 where: short stacking energy: -173.633 Base-Backbone interact. energy: -0.000 local terms energy: -167.090329 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -606.954510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.954510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.282536 (E_RNA) where: Base-Base interactions energy: -446.383 where: short stacking energy: -173.059 Base-Backbone interact. energy: -0.615 local terms energy: -160.284410 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -580.250845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.250845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.612069 (E_RNA) where: Base-Base interactions energy: -421.922 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.567 local terms energy: -158.123545 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -564.143055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.143055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.685303 (E_RNA) where: Base-Base interactions energy: -425.659 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.030 local terms energy: -138.996178 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -41.379 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: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -565.755556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.755556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.068749 (E_RNA) where: Base-Base interactions energy: -423.618 where: short stacking energy: -154.672 Base-Backbone interact. energy: 3.605 local terms energy: -146.055584 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -40.822 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: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -542.647225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.647225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.849609 (E_RNA) where: Base-Base interactions energy: -408.480 where: short stacking energy: -151.189 Base-Backbone interact. energy: -0.158 local terms energy: -135.211615 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -38.707 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: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -526.434948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.434948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.007079 (E_RNA) where: Base-Base interactions energy: -387.117 where: short stacking energy: -147.004 Base-Backbone interact. energy: -0.997 local terms energy: -139.114364 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -514.745973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.745973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.292975 (E_RNA) where: Base-Base interactions energy: -387.078 where: short stacking energy: -145.986 Base-Backbone interact. energy: 1.454 local terms energy: -130.669372 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 1.547 (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: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -514.520464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.520464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.879028 (E_RNA) where: Base-Base interactions energy: -400.827 where: short stacking energy: -143.649 Base-Backbone interact. energy: -1.141 local terms energy: -112.911048 where: bonds (distance) C4'-P energy: -6.203 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -39.050 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: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -501.635068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.635068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.426953 (E_RNA) where: Base-Base interactions energy: -380.233 where: short stacking energy: -135.475 Base-Backbone interact. energy: 4.866 local terms energy: -127.059980 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -609.063032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.063032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.297681 (E_RNA) where: Base-Base interactions energy: -447.107 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.290 local terms energy: -161.900948 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -48.736 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -607.745332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.745332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.153843 (E_RNA) where: Base-Base interactions energy: -449.711 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.000 local terms energy: -158.442989 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -572.246182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.246182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.975242 (E_RNA) where: Base-Base interactions energy: -426.244 where: short stacking energy: -157.231 Base-Backbone interact. energy: -1.019 local terms energy: -145.712165 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -41.714 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: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -569.045620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.045620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.482108 (E_RNA) where: Base-Base interactions energy: -432.489 where: short stacking energy: -160.568 Base-Backbone interact. energy: 0.215 local terms energy: -137.208159 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -553.828708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.828708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.142112 (E_RNA) where: Base-Base interactions energy: -416.454 where: short stacking energy: -151.154 Base-Backbone interact. energy: 3.024 local terms energy: -140.712117 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -41.219 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: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -539.791761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.791761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.653990 (E_RNA) where: Base-Base interactions energy: -398.651 where: short stacking energy: -147.994 Base-Backbone interact. energy: -0.238 local terms energy: -141.765052 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -39.148 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: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -517.856695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.856695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.935248 (E_RNA) where: Base-Base interactions energy: -382.827 where: short stacking energy: -144.667 Base-Backbone interact. energy: 1.363 local terms energy: -141.471707 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -521.161625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.161625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.791715 (E_RNA) where: Base-Base interactions energy: -387.207 where: short stacking energy: -144.125 Base-Backbone interact. energy: 0.720 local terms energy: -136.278527 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -527.242867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.242867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.522200 (E_RNA) where: Base-Base interactions energy: -408.598 where: short stacking energy: -156.133 Base-Backbone interact. energy: 7.480 local terms energy: -127.404307 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -40.670 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: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -507.173187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.173187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.091372 (E_RNA) where: Base-Base interactions energy: -384.942 where: short stacking energy: -142.212 Base-Backbone interact. energy: 2.377 local terms energy: -125.526049 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -39.216 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: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -613.793660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.793660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.077311 (E_RNA) where: Base-Base interactions energy: -442.439 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.293 local terms energy: -171.345606 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -50.898 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: 135 Temperature: 0.950000 Total energy: -602.956435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.956435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.247100 (E_RNA) where: Base-Base interactions energy: -448.188 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.157 local terms energy: -154.902551 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -48.675 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: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -583.301785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.301785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.835394 (E_RNA) where: Base-Base interactions energy: -431.714 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.206 local terms energy: -151.915397 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -564.859118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.859118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.473373 (E_RNA) where: Base-Base interactions energy: -412.719 where: short stacking energy: -149.433 Base-Backbone interact. energy: 0.873 local terms energy: -153.627077 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -38.960 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: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -560.219251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.219251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.030071 (E_RNA) where: Base-Base interactions energy: -417.292 where: short stacking energy: -149.754 Base-Backbone interact. energy: 1.054 local terms energy: -144.792340 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -540.834160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.834160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.499568 (E_RNA) where: Base-Base interactions energy: -398.193 where: short stacking energy: -139.987 Base-Backbone interact. energy: -0.452 local terms energy: -142.854052 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -37.745 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: 135 Temperature: 1.200000 Total energy: -512.576439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.576439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.153599 (E_RNA) where: Base-Base interactions energy: -392.063 where: short stacking energy: -143.747 Base-Backbone interact. energy: -0.010 local terms energy: -122.080444 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -519.796243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.796243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.316810 (E_RNA) where: Base-Base interactions energy: -384.720 where: short stacking energy: -143.497 Base-Backbone interact. energy: -0.330 local terms energy: -135.267138 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -518.636316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.636316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.060890 (E_RNA) where: Base-Base interactions energy: -394.791 where: short stacking energy: -142.890 Base-Backbone interact. energy: 0.542 local terms energy: -124.812058 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -522.176634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.176634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.753879 (E_RNA) where: Base-Base interactions energy: -392.903 where: short stacking energy: -145.545 Base-Backbone interact. energy: -0.815 local terms energy: -130.036156 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -615.072628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.072628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.582496 (E_RNA) where: Base-Base interactions energy: -450.395 where: short stacking energy: -174.866 Base-Backbone interact. energy: -0.004 local terms energy: -165.184395 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -607.405089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.405089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.595373 (E_RNA) where: Base-Base interactions energy: -440.595 where: short stacking energy: -172.201 Base-Backbone interact. energy: -0.003 local terms energy: -166.997093 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -51.618 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: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -575.349263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.349263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.939356 (E_RNA) where: Base-Base interactions energy: -430.034 where: short stacking energy: -159.090 Base-Backbone interact. energy: 0.159 local terms energy: -146.064397 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -573.438774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.438774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.980738 (E_RNA) where: Base-Base interactions energy: -422.557 where: short stacking energy: -157.543 Base-Backbone interact. energy: 2.458 local terms energy: -153.881541 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -39.952 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: 136 Temperature: 1.100000 Total energy: -564.156453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.156453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.483626 (E_RNA) where: Base-Base interactions energy: -422.765 where: short stacking energy: -153.498 Base-Backbone interact. energy: 1.264 local terms energy: -142.982903 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -40.128 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: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -556.730533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.730533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.248166 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -152.731 Base-Backbone interact. energy: 0.443 local terms energy: -140.775548 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -542.920241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.920241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.332191 (E_RNA) where: Base-Base interactions energy: -401.777 where: short stacking energy: -149.117 Base-Backbone interact. energy: -0.327 local terms energy: -141.229062 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -40.267 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: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -506.428897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.428897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.507057 (E_RNA) where: Base-Base interactions energy: -390.740 where: short stacking energy: -144.400 Base-Backbone interact. energy: 1.207 local terms energy: -117.974384 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -515.448893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.448893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.384157 (E_RNA) where: Base-Base interactions energy: -390.976 where: short stacking energy: -138.639 Base-Backbone interact. energy: 0.793 local terms energy: -126.200890 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -519.102809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.102809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.394528 (E_RNA) where: Base-Base interactions energy: -383.057 where: short stacking energy: -147.986 Base-Backbone interact. energy: 0.339 local terms energy: -137.676870 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -611.062391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.062391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.271016 (E_RNA) where: Base-Base interactions energy: -450.229 where: short stacking energy: -173.402 Base-Backbone interact. energy: -0.001 local terms energy: -161.040523 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -49.110 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: 137 Temperature: 0.950000 Total energy: -612.504336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.504336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.609145 (E_RNA) where: Base-Base interactions energy: -453.896 where: short stacking energy: -174.323 Base-Backbone interact. energy: -0.000 local terms energy: -158.712880 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -572.567668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.567668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.127687 (E_RNA) where: Base-Base interactions energy: -424.027 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.658 local terms energy: -148.442833 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -569.475820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.475820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.777975 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -155.660 Base-Backbone interact. energy: 0.936 local terms energy: -152.665831 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -41.639 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: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -561.693490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.693490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.983838 (E_RNA) where: Base-Base interactions energy: -415.779 where: short stacking energy: -152.560 Base-Backbone interact. energy: -1.211 local terms energy: -144.994186 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -552.414803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.414803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.850601 (E_RNA) where: Base-Base interactions energy: -405.688 where: short stacking energy: -150.547 Base-Backbone interact. energy: 1.756 local terms energy: -148.918815 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -533.912167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.912167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.298194 (E_RNA) where: Base-Base interactions energy: -403.213 where: short stacking energy: -148.905 Base-Backbone interact. energy: -0.264 local terms energy: -130.822072 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -510.114033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.114033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.525947 (E_RNA) where: Base-Base interactions energy: -384.909 where: short stacking energy: -144.246 Base-Backbone interact. energy: -0.872 local terms energy: -125.744804 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -530.041694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.041694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.506297 (E_RNA) where: Base-Base interactions energy: -402.902 where: short stacking energy: -148.072 Base-Backbone interact. energy: -0.961 local terms energy: -126.643392 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -486.484487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.484487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.421285 (E_RNA) where: Base-Base interactions energy: -382.969 where: short stacking energy: -140.531 Base-Backbone interact. energy: 0.514 local terms energy: -111.966704 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 7.937 (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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -608.100538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.100538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.201658 (E_RNA) where: Base-Base interactions energy: -444.923 where: short stacking energy: -172.644 Base-Backbone interact. energy: -0.001 local terms energy: -165.712910 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -598.787784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.787784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.993241 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.001 local terms energy: -166.079249 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -576.618656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.618656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.782770 (E_RNA) where: Base-Base interactions energy: -431.178 where: short stacking energy: -162.196 Base-Backbone interact. energy: 3.345 local terms energy: -148.950534 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -552.859141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.859141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.924279 (E_RNA) where: Base-Base interactions energy: -410.923 where: short stacking energy: -154.156 Base-Backbone interact. energy: 0.696 local terms energy: -143.697337 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -548.408993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.408993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.702828 (E_RNA) where: Base-Base interactions energy: -423.136 where: short stacking energy: -153.193 Base-Backbone interact. energy: 3.644 local terms energy: -129.211427 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -38.048 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: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -556.278709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.278709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.705357 (E_RNA) where: Base-Base interactions energy: -420.810 where: short stacking energy: -156.760 Base-Backbone interact. energy: 0.033 local terms energy: -135.928879 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -515.272197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.272197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.124121 (E_RNA) where: Base-Base interactions energy: -383.072 where: short stacking energy: -147.164 Base-Backbone interact. energy: 0.428 local terms energy: -136.480392 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -39.509 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: 138 Temperature: 1.250000 Total energy: -518.773212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.773212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.177151 (E_RNA) where: Base-Base interactions energy: -391.265 where: short stacking energy: -150.460 Base-Backbone interact. energy: -0.149 local terms energy: -129.762640 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -518.546164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.546164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.128646 (E_RNA) where: Base-Base interactions energy: -389.684 where: short stacking energy: -139.394 Base-Backbone interact. energy: 1.023 local terms energy: -130.467763 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -501.453619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.453619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.401191 (E_RNA) where: Base-Base interactions energy: -379.039 where: short stacking energy: -141.745 Base-Backbone interact. energy: 3.408 local terms energy: -126.769913 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -611.150426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.150426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.490452 (E_RNA) where: Base-Base interactions energy: -442.164 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.001 local terms energy: -169.325575 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.671 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: 139 Temperature: 0.950000 Total energy: -578.987226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.987226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.319093 (E_RNA) where: Base-Base interactions energy: -432.605 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.372 local terms energy: -146.342377 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -600.782001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.782001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.019999 (E_RNA) where: Base-Base interactions energy: -446.530 where: short stacking energy: -170.307 Base-Backbone interact. energy: -0.043 local terms energy: -154.447574 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -49.340 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -565.709980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.709980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.906173 (E_RNA) where: Base-Base interactions energy: -423.128 where: short stacking energy: -158.865 Base-Backbone interact. energy: -1.169 local terms energy: -141.608706 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -39.716 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: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -557.699019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.699019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.430763 (E_RNA) where: Base-Base interactions energy: -411.429 where: short stacking energy: -154.981 Base-Backbone interact. energy: 0.112 local terms energy: -147.113862 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -42.170 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: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -527.319319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.319319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.009792 (E_RNA) where: Base-Base interactions energy: -396.345 where: short stacking energy: -150.109 Base-Backbone interact. energy: 1.941 local terms energy: -137.605380 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -541.095234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.095234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.488732 (E_RNA) where: Base-Base interactions energy: -401.282 where: short stacking energy: -146.599 Base-Backbone interact. energy: 0.604 local terms energy: -140.811297 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -40.544 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: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -520.070803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.070803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.237837 (E_RNA) where: Base-Base interactions energy: -396.738 where: short stacking energy: -152.950 Base-Backbone interact. energy: -0.122 local terms energy: -128.377914 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 5.167 (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: 139 Temperature: 1.300000 Total energy: -515.823529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.823529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.972199 (E_RNA) where: Base-Base interactions energy: -394.492 where: short stacking energy: -147.851 Base-Backbone interact. energy: 1.750 local terms energy: -124.229905 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -489.765093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.765093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.967853 (E_RNA) where: Base-Base interactions energy: -375.132 where: short stacking energy: -140.788 Base-Backbone interact. energy: 1.464 local terms energy: -121.299060 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -618.657089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.657089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.096613 (E_RNA) where: Base-Base interactions energy: -452.031 where: short stacking energy: -172.721 Base-Backbone interact. energy: -0.001 local terms energy: -167.064234 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -53.218 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -580.549793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.549793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.799450 (E_RNA) where: Base-Base interactions energy: -424.868 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.217 local terms energy: -155.714364 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -42.382 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: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -595.353975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.353975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.528824 (E_RNA) where: Base-Base interactions energy: -437.667 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.000 local terms energy: -157.861809 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -558.316552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.316552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.852256 (E_RNA) where: Base-Base interactions energy: -414.119 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.418 local terms energy: -144.315254 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -526.815721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.815721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.713822 (E_RNA) where: Base-Base interactions energy: -393.799 where: short stacking energy: -143.981 Base-Backbone interact. energy: -2.212 local terms energy: -134.702541 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -545.966331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.966331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.586938 (E_RNA) where: Base-Base interactions energy: -412.716 where: short stacking energy: -146.529 Base-Backbone interact. energy: 5.178 local terms energy: -139.048565 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -39.509 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: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -531.764953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.764953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.850780 (E_RNA) where: Base-Base interactions energy: -387.738 where: short stacking energy: -143.701 Base-Backbone interact. energy: -0.748 local terms energy: -147.365062 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -39.895 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: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -531.245098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.245098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.260117 (E_RNA) where: Base-Base interactions energy: -391.831 where: short stacking energy: -143.078 Base-Backbone interact. energy: 1.607 local terms energy: -142.036215 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -42.167 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: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -503.781601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.781601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.935989 (E_RNA) where: Base-Base interactions energy: -369.380 where: short stacking energy: -132.936 Base-Backbone interact. energy: -1.064 local terms energy: -136.491740 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -509.770816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.770816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.625941 (E_RNA) where: Base-Base interactions energy: -386.850 where: short stacking energy: -137.611 Base-Backbone interact. energy: 0.474 local terms energy: -124.250583 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -37.318 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: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -614.445145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.445145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.845617 (E_RNA) where: Base-Base interactions energy: -441.105 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.041 local terms energy: -173.698889 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -50.122 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: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -609.111963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.111963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.333777 (E_RNA) where: Base-Base interactions energy: -444.030 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.156 local terms energy: -165.147305 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -49.921 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: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -571.879691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.879691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.330212 (E_RNA) where: Base-Base interactions energy: -423.205 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.114 local terms energy: -149.011336 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -43.397 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: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -568.911432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.911432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.565079 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.497 local terms energy: -155.266270 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -536.097179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.097179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.210844 (E_RNA) where: Base-Base interactions energy: -387.552 where: short stacking energy: -144.951 Base-Backbone interact. energy: -1.113 local terms energy: -148.545150 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -557.348916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.348916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.676967 (E_RNA) where: Base-Base interactions energy: -420.252 where: short stacking energy: -155.227 Base-Backbone interact. energy: 1.860 local terms energy: -139.358098 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -522.971857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.971857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.224516 (E_RNA) where: Base-Base interactions energy: -390.803 where: short stacking energy: -141.358 Base-Backbone interact. energy: -0.859 local terms energy: -134.561789 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -523.397361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.397361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.006376 (E_RNA) where: Base-Base interactions energy: -389.954 where: short stacking energy: -143.763 Base-Backbone interact. energy: -0.579 local terms energy: -133.473132 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -36.561 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: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -537.775455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.775455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.686492 (E_RNA) where: Base-Base interactions energy: -413.907 where: short stacking energy: -155.764 Base-Backbone interact. energy: 1.229 local terms energy: -126.008225 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -39.151 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: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -504.116360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.116360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.959039 (E_RNA) where: Base-Base interactions energy: -384.056 where: short stacking energy: -138.934 Base-Backbone interact. energy: 2.368 local terms energy: -123.271397 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -619.827219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.827219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.981076 (E_RNA) where: Base-Base interactions energy: -446.278 where: short stacking energy: -174.250 Base-Backbone interact. energy: -0.001 local terms energy: -173.701736 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -52.527 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: 142 Temperature: 0.950000 Total energy: -606.938530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.938530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.603127 (E_RNA) where: Base-Base interactions energy: -445.892 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.001 local terms energy: -163.306204 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -568.728162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.728162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.800495 (E_RNA) where: Base-Base interactions energy: -413.070 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.517 local terms energy: -156.214100 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -38.634 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: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -576.434934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.434934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.702996 (E_RNA) where: Base-Base interactions energy: -419.388 where: short stacking energy: -151.229 Base-Backbone interact. energy: 0.426 local terms energy: -157.740636 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -40.516 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: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -562.312623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.312623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.735664 (E_RNA) where: Base-Base interactions energy: -427.861 where: short stacking energy: -156.037 Base-Backbone interact. energy: 2.766 local terms energy: -137.874685 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -534.023447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.023447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.624787 (E_RNA) where: Base-Base interactions energy: -388.083 where: short stacking energy: -140.304 Base-Backbone interact. energy: 0.993 local terms energy: -150.534783 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -549.006505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.006505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.902583 (E_RNA) where: Base-Base interactions energy: -411.390 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.298 local terms energy: -138.214465 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -39.374 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: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -544.350251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.350251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.965291 (E_RNA) where: Base-Base interactions energy: -403.993 where: short stacking energy: -147.685 Base-Backbone interact. energy: 0.463 local terms energy: -141.435592 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -519.243237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.243237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.061289 (E_RNA) where: Base-Base interactions energy: -380.823 where: short stacking energy: -134.322 Base-Backbone interact. energy: 1.119 local terms energy: -140.357388 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -494.233065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.233065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.453451 (E_RNA) where: Base-Base interactions energy: -373.167 where: short stacking energy: -136.433 Base-Backbone interact. energy: 0.509 local terms energy: -122.795274 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -616.510469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.510469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.585936 (E_RNA) where: Base-Base interactions energy: -441.389 where: short stacking energy: -171.265 Base-Backbone interact. energy: -0.012 local terms energy: -175.184743 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -50.682 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: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -609.539860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.539860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.957965 (E_RNA) where: Base-Base interactions energy: -444.387 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.001 local terms energy: -166.037177 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -556.073605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.073605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.624506 (E_RNA) where: Base-Base interactions energy: -408.466 where: short stacking energy: -153.184 Base-Backbone interact. energy: -0.154 local terms energy: -148.004326 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -578.550326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.550326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.555805 (E_RNA) where: Base-Base interactions energy: -424.921 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.875 local terms energy: -154.242253 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -551.351390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.351390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.005045 (E_RNA) where: Base-Base interactions energy: -402.409 where: short stacking energy: -144.543 Base-Backbone interact. energy: -0.805 local terms energy: -148.790931 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -533.636832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.636832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.193914 (E_RNA) where: Base-Base interactions energy: -401.365 where: short stacking energy: -140.265 Base-Backbone interact. energy: 1.709 local terms energy: -134.537970 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -38.253 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: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -517.371921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.371921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.581685 (E_RNA) where: Base-Base interactions energy: -378.788 where: short stacking energy: -144.161 Base-Backbone interact. energy: -0.389 local terms energy: -142.405281 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -40.550 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: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -544.224264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.224264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.589269 (E_RNA) where: Base-Base interactions energy: -416.197 where: short stacking energy: -153.190 Base-Backbone interact. energy: 1.849 local terms energy: -130.241198 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -37.547 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: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -521.156244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.156244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.487190 (E_RNA) where: Base-Base interactions energy: -390.254 where: short stacking energy: -141.448 Base-Backbone interact. energy: 3.048 local terms energy: -134.280642 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -39.604 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: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -485.478418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.478418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.345427 (E_RNA) where: Base-Base interactions energy: -359.680 where: short stacking energy: -134.705 Base-Backbone interact. energy: 0.341 local terms energy: -127.006544 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -611.031989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.031989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.422688 (E_RNA) where: Base-Base interactions energy: -447.908 where: short stacking energy: -172.468 Base-Backbone interact. energy: -0.042 local terms energy: -164.422876 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -613.035606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.035606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.243710 (E_RNA) where: Base-Base interactions energy: -454.270 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.041 local terms energy: -160.234453 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.208 (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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -566.552769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.552769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.153651 (E_RNA) where: Base-Base interactions energy: -421.386 where: short stacking energy: -152.982 Base-Backbone interact. energy: 0.055 local terms energy: -145.823323 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -552.143969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.143969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.954962 (E_RNA) where: Base-Base interactions energy: -410.234 where: short stacking energy: -152.689 Base-Backbone interact. energy: 1.294 local terms energy: -144.014284 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -558.752300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.752300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.114233 (E_RNA) where: Base-Base interactions energy: -416.405 where: short stacking energy: -156.089 Base-Backbone interact. energy: 5.083 local terms energy: -147.791586 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -546.362391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.362391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.494638 (E_RNA) where: Base-Base interactions energy: -411.934 where: short stacking energy: -149.076 Base-Backbone interact. energy: 1.288 local terms energy: -135.848781 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -521.326849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.326849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.677261 (E_RNA) where: Base-Base interactions energy: -380.779 where: short stacking energy: -145.854 Base-Backbone interact. energy: 0.058 local terms energy: -144.955663 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -512.391814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.391814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.707937 (E_RNA) where: Base-Base interactions energy: -372.515 where: short stacking energy: -140.213 Base-Backbone interact. energy: -0.299 local terms energy: -141.893884 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -503.092848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.092848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.207871 (E_RNA) where: Base-Base interactions energy: -385.202 where: short stacking energy: -145.918 Base-Backbone interact. energy: -0.333 local terms energy: -118.673094 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -514.850703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.850703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.197054 (E_RNA) where: Base-Base interactions energy: -399.887 where: short stacking energy: -150.935 Base-Backbone interact. energy: 6.094 local terms energy: -121.403687 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -42.861 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: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -617.422219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.422219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.635021 (E_RNA) where: Base-Base interactions energy: -450.101 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.006 local terms energy: -167.547421 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -606.267079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.267079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.647478 (E_RNA) where: Base-Base interactions energy: -435.821 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.000 local terms energy: -172.090735 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -572.057887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.057887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.298144 (E_RNA) where: Base-Base interactions energy: -428.500 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.648 local terms energy: -143.150210 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -40.203 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: 145 Temperature: 1.050000 Total energy: -575.170149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.170149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.932444 (E_RNA) where: Base-Base interactions energy: -431.544 where: short stacking energy: -162.605 Base-Backbone interact. energy: 0.199 local terms energy: -144.586706 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -41.684 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: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -544.269475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.269475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.653158 (E_RNA) where: Base-Base interactions energy: -402.549 where: short stacking energy: -145.777 Base-Backbone interact. energy: -0.633 local terms energy: -143.470343 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -39.439 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: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -548.509610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.509610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.531639 (E_RNA) where: Base-Base interactions energy: -398.963 where: short stacking energy: -145.793 Base-Backbone interact. energy: 0.609 local terms energy: -151.177944 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -40.466 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: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -541.727727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.727727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.196737 (E_RNA) where: Base-Base interactions energy: -391.959 where: short stacking energy: -144.189 Base-Backbone interact. energy: -0.566 local terms energy: -149.672550 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -40.384 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: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -537.110323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.110323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.323912 (E_RNA) where: Base-Base interactions energy: -398.290 where: short stacking energy: -147.932 Base-Backbone interact. energy: -1.603 local terms energy: -137.431018 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -504.243570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.243570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.981279 (E_RNA) where: Base-Base interactions energy: -385.848 where: short stacking energy: -136.966 Base-Backbone interact. energy: 0.121 local terms energy: -120.254930 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -501.048907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.048907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.631171 (E_RNA) where: Base-Base interactions energy: -385.868 where: short stacking energy: -138.451 Base-Backbone interact. energy: 1.357 local terms energy: -118.119989 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -40.514 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: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -612.351726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.351726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.695196 (E_RNA) where: Base-Base interactions energy: -447.450 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.001 local terms energy: -165.243633 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -49.345 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: 146 Temperature: 0.950000 Total energy: -603.453513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.453513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.764587 (E_RNA) where: Base-Base interactions energy: -443.247 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.043 local terms energy: -160.474626 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -579.888640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.888640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.172455 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -158.816 Base-Backbone interact. energy: 0.097 local terms energy: -154.037573 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -41.611 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: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -549.207533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.207533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.946733 (E_RNA) where: Base-Base interactions energy: -412.098 where: short stacking energy: -152.726 Base-Backbone interact. energy: 3.928 local terms energy: -141.777065 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -544.410228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.410228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.804267 (E_RNA) where: Base-Base interactions energy: -409.860 where: short stacking energy: -154.783 Base-Backbone interact. energy: 5.751 local terms energy: -140.695412 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -42.638 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: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -538.883080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.883080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.391526 (E_RNA) where: Base-Base interactions energy: -400.611 where: short stacking energy: -143.087 Base-Backbone interact. energy: 1.293 local terms energy: -140.073264 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -535.114391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.114391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.050040 (E_RNA) where: Base-Base interactions energy: -391.454 where: short stacking energy: -143.794 Base-Backbone interact. energy: -0.593 local terms energy: -144.002866 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -42.329 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: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -526.435284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.435284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.713167 (E_RNA) where: Base-Base interactions energy: -384.215 where: short stacking energy: -135.359 Base-Backbone interact. energy: 0.973 local terms energy: -143.470886 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -41.768 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: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -517.124068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.124068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.050674 (E_RNA) where: Base-Base interactions energy: -388.649 where: short stacking energy: -139.322 Base-Backbone interact. energy: 0.176 local terms energy: -129.577689 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -42.157 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: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -491.522898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.522898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.908542 (E_RNA) where: Base-Base interactions energy: -374.792 where: short stacking energy: -141.653 Base-Backbone interact. energy: 4.783 local terms energy: -125.899994 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 4.386 (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: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -609.357324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.357324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.637446 (E_RNA) where: Base-Base interactions energy: -443.993 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.165 local terms energy: -165.479770 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -606.424336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.424336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.689223 (E_RNA) where: Base-Base interactions energy: -443.727 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.576 local terms energy: -162.386541 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.786 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: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -572.393442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.393442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.671407 (E_RNA) where: Base-Base interactions energy: -423.753 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.562 local terms energy: -148.355965 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -557.537488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.537488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.378935 (E_RNA) where: Base-Base interactions energy: -406.075 where: short stacking energy: -149.182 Base-Backbone interact. energy: 0.316 local terms energy: -152.620078 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -555.841506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.841506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.955473 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -149.743 Base-Backbone interact. energy: 4.270 local terms energy: -145.583126 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -551.159360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.159360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.547230 (E_RNA) where: Base-Base interactions energy: -410.966 where: short stacking energy: -149.003 Base-Backbone interact. energy: 0.455 local terms energy: -141.035702 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -40.896 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: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -531.126696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.126696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.132637 (E_RNA) where: Base-Base interactions energy: -399.548 where: short stacking energy: -149.686 Base-Backbone interact. energy: -0.725 local terms energy: -131.859906 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -40.593 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: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -539.642985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.642985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.014171 (E_RNA) where: Base-Base interactions energy: -404.747 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.359 local terms energy: -134.907569 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -37.607 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: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -512.253456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.253456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.620009 (E_RNA) where: Base-Base interactions energy: -385.508 where: short stacking energy: -143.212 Base-Backbone interact. energy: 2.431 local terms energy: -133.543109 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -38.411 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: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -474.477116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.477116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.258500 (E_RNA) where: Base-Base interactions energy: -358.250 where: short stacking energy: -132.981 Base-Backbone interact. energy: -0.075 local terms energy: -116.933261 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -612.244770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.244770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.531183 (E_RNA) where: Base-Base interactions energy: -448.876 where: short stacking energy: -176.040 Base-Backbone interact. energy: -0.241 local terms energy: -163.414640 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -606.234160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.234160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.542173 (E_RNA) where: Base-Base interactions energy: -442.685 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.003 local terms energy: -163.854365 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -52.787 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: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -568.845352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.845352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.465255 (E_RNA) where: Base-Base interactions energy: -421.552 where: short stacking energy: -158.385 Base-Backbone interact. energy: -1.197 local terms energy: -146.716055 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -39.103 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: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -558.739144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.739144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.265733 (E_RNA) where: Base-Base interactions energy: -416.516 where: short stacking energy: -147.582 Base-Backbone interact. energy: 0.380 local terms energy: -143.129423 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -41.114 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: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -544.050407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.050407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.569030 (E_RNA) where: Base-Base interactions energy: -416.891 where: short stacking energy: -152.035 Base-Backbone interact. energy: -0.726 local terms energy: -126.952743 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -551.982640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.982640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.329922 (E_RNA) where: Base-Base interactions energy: -414.284 where: short stacking energy: -146.654 Base-Backbone interact. energy: -1.065 local terms energy: -136.981131 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -520.640060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.640060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.269220 (E_RNA) where: Base-Base interactions energy: -392.300 where: short stacking energy: -142.847 Base-Backbone interact. energy: -0.038 local terms energy: -128.931445 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -545.495898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.495898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.131554 (E_RNA) where: Base-Base interactions energy: -406.508 where: short stacking energy: -150.818 Base-Backbone interact. energy: 0.582 local terms energy: -140.205468 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -520.060053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.060053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.943593 (E_RNA) where: Base-Base interactions energy: -393.948 where: short stacking energy: -145.747 Base-Backbone interact. energy: 2.171 local terms energy: -130.166534 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -38.505 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: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -482.286985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.286985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.923753 (E_RNA) where: Base-Base interactions energy: -355.126 where: short stacking energy: -131.024 Base-Backbone interact. energy: 1.189 local terms energy: -132.987336 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -612.596291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.596291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.769417 (E_RNA) where: Base-Base interactions energy: -452.028 where: short stacking energy: -174.356 Base-Backbone interact. energy: -0.162 local terms energy: -160.579450 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -50.034 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: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -586.171544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.171544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.645703 (E_RNA) where: Base-Base interactions energy: -428.449 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.667 local terms energy: -157.529545 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -611.517470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.517470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.955212 (E_RNA) where: Base-Base interactions energy: -445.282 where: short stacking energy: -168.540 Base-Backbone interact. energy: -0.211 local terms energy: -166.461885 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -48.056 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: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -565.137935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.137935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.629899 (E_RNA) where: Base-Base interactions energy: -413.527 where: short stacking energy: -150.870 Base-Backbone interact. energy: -0.353 local terms energy: -151.750846 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -42.631 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: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -540.716935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.716935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.199871 (E_RNA) where: Base-Base interactions energy: -409.995 where: short stacking energy: -151.368 Base-Backbone interact. energy: 4.353 local terms energy: -137.557383 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -38.109 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: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -559.681818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.681818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.986983 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -150.050 Base-Backbone interact. energy: 0.372 local terms energy: -136.932518 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -528.233104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.233104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.787249 (E_RNA) where: Base-Base interactions energy: -407.311 where: short stacking energy: -149.151 Base-Backbone interact. energy: 0.385 local terms energy: -121.861485 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -544.091151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.091151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.751273 (E_RNA) where: Base-Base interactions energy: -402.485 where: short stacking energy: -149.011 Base-Backbone interact. energy: -0.328 local terms energy: -141.938480 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -513.640626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.640626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.281082 (E_RNA) where: Base-Base interactions energy: -394.306 where: short stacking energy: -142.630 Base-Backbone interact. energy: 1.038 local terms energy: -121.012715 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -484.942787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.942787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.998096 (E_RNA) where: Base-Base interactions energy: -370.638 where: short stacking energy: -131.542 Base-Backbone interact. energy: -0.782 local terms energy: -116.578372 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -610.775526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.775526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.968348 (E_RNA) where: Base-Base interactions energy: -439.894 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.171 local terms energy: -170.902647 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -50.711 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: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -597.231130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.231130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.391711 (E_RNA) where: Base-Base interactions energy: -435.549 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.497 local terms energy: -161.346078 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -43.188 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: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -604.085431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.085431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.248250 (E_RNA) where: Base-Base interactions energy: -441.124 where: short stacking energy: -170.516 Base-Backbone interact. energy: -0.001 local terms energy: -163.584087 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -559.159941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.159941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.395495 (E_RNA) where: Base-Base interactions energy: -426.877 where: short stacking energy: -153.683 Base-Backbone interact. energy: 4.714 local terms energy: -137.232674 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -40.248 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: 150 Temperature: 1.100000 Total energy: -562.491787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.491787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.786110 (E_RNA) where: Base-Base interactions energy: -422.121 where: short stacking energy: -154.416 Base-Backbone interact. energy: -2.514 local terms energy: -138.150924 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -38.360 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: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -537.375994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.375994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.089049 (E_RNA) where: Base-Base interactions energy: -402.435 where: short stacking energy: -151.334 Base-Backbone interact. energy: -1.885 local terms energy: -133.768966 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -512.507447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.507447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.083134 (E_RNA) where: Base-Base interactions energy: -383.281 where: short stacking energy: -144.817 Base-Backbone interact. energy: -0.456 local terms energy: -131.345703 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -522.722101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.722101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.022759 (E_RNA) where: Base-Base interactions energy: -393.400 where: short stacking energy: -140.177 Base-Backbone interact. energy: 3.358 local terms energy: -132.981436 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -502.852685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.852685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.503732 (E_RNA) where: Base-Base interactions energy: -370.136 where: short stacking energy: -145.370 Base-Backbone interact. energy: -0.379 local terms energy: -134.989264 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -497.489966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.489966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.744890 (E_RNA) where: Base-Base interactions energy: -383.656 where: short stacking energy: -137.992 Base-Backbone interact. energy: 0.996 local terms energy: -120.085447 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -616.159076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.159076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.344005 (E_RNA) where: Base-Base interactions energy: -450.119 where: short stacking energy: -174.264 Base-Backbone interact. energy: -0.001 local terms energy: -166.223627 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -50.708 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: 151 Temperature: 0.950000 Total energy: -608.692410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.692410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.318635 (E_RNA) where: Base-Base interactions energy: -442.472 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.240 local terms energy: -167.338112 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -575.930297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.930297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.576018 (E_RNA) where: Base-Base interactions energy: -429.426 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.560 local terms energy: -146.589984 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -42.314 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: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -568.720555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.720555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.140884 (E_RNA) where: Base-Base interactions energy: -423.441 where: short stacking energy: -151.389 Base-Backbone interact. energy: -0.328 local terms energy: -145.371898 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -40.980 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: 151 Temperature: 1.100000 Total energy: -556.914789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.914789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.439573 (E_RNA) where: Base-Base interactions energy: -415.214 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.865 local terms energy: -141.359875 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -41.194 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: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -552.820242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.405071 (E_RNA) where: Base-Base interactions energy: -412.128 where: short stacking energy: -156.942 Base-Backbone interact. energy: 3.298 local terms energy: -144.574825 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -514.253972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.253972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.893591 (E_RNA) where: Base-Base interactions energy: -378.350 where: short stacking energy: -140.679 Base-Backbone interact. energy: 0.883 local terms energy: -137.426872 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -516.755573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.755573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.361017 (E_RNA) where: Base-Base interactions energy: -381.639 where: short stacking energy: -149.382 Base-Backbone interact. energy: -1.151 local terms energy: -137.104090 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -503.607788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.607788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.797007 (E_RNA) where: Base-Base interactions energy: -388.215 where: short stacking energy: -142.051 Base-Backbone interact. energy: 1.215 local terms energy: -117.796664 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -40.056 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: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -500.077531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.077531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.053296 (E_RNA) where: Base-Base interactions energy: -379.644 where: short stacking energy: -143.211 Base-Backbone interact. energy: 1.963 local terms energy: -128.372534 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -608.884529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.884529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.173929 (E_RNA) where: Base-Base interactions energy: -447.868 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.124 local terms energy: -161.181870 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -594.957258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.957258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.038769 (E_RNA) where: Base-Base interactions energy: -444.857 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.238 local terms energy: -149.943572 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -581.536251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.536251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.815532 (E_RNA) where: Base-Base interactions energy: -424.655 where: short stacking energy: -161.656 Base-Backbone interact. energy: 3.324 local terms energy: -160.484273 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -554.665844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.665844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.144957 (E_RNA) where: Base-Base interactions energy: -413.722 where: short stacking energy: -154.352 Base-Backbone interact. energy: 0.622 local terms energy: -142.044932 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -552.216044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.216044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.727788 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -156.376 Base-Backbone interact. energy: 1.013 local terms energy: -134.748924 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -555.960794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.960794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.644751 (E_RNA) where: Base-Base interactions energy: -408.129 where: short stacking energy: -152.145 Base-Backbone interact. energy: 1.419 local terms energy: -149.934836 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -42.228 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: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -512.880862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.880862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.835792 (E_RNA) where: Base-Base interactions energy: -380.998 where: short stacking energy: -145.059 Base-Backbone interact. energy: 1.151 local terms energy: -137.989458 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -497.338244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.338244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.545323 (E_RNA) where: Base-Base interactions energy: -370.254 where: short stacking energy: -135.698 Base-Backbone interact. energy: 3.315 local terms energy: -133.606790 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -497.247425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.247425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.214364 (E_RNA) where: Base-Base interactions energy: -373.793 where: short stacking energy: -126.952 Base-Backbone interact. energy: -0.614 local terms energy: -123.806407 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -512.806724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.806724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.671917 (E_RNA) where: Base-Base interactions energy: -400.464 where: short stacking energy: -145.737 Base-Backbone interact. energy: 0.300 local terms energy: -113.508525 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -620.459890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.459890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.583225 (E_RNA) where: Base-Base interactions energy: -453.577 where: short stacking energy: -175.419 Base-Backbone interact. energy: -0.000 local terms energy: -167.006250 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -51.925 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: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -599.333839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.333839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.519140 (E_RNA) where: Base-Base interactions energy: -436.632 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.788 local terms energy: -162.098937 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -49.119 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -577.651912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.651912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.537259 (E_RNA) where: Base-Base interactions energy: -432.302 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.146 local terms energy: -146.089449 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -40.207 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: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -559.524736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.524736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.835454 (E_RNA) where: Base-Base interactions energy: -423.670 where: short stacking energy: -159.326 Base-Backbone interact. energy: 2.428 local terms energy: -138.593291 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -564.927454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.927454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.078441 (E_RNA) where: Base-Base interactions energy: -419.737 where: short stacking energy: -152.949 Base-Backbone interact. energy: 0.915 local terms energy: -146.255741 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -544.770377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.770377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.525461 (E_RNA) where: Base-Base interactions energy: -409.803 where: short stacking energy: -151.503 Base-Backbone interact. energy: 4.303 local terms energy: -140.025157 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -37.837 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: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -513.911020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.911020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.231308 (E_RNA) where: Base-Base interactions energy: -387.989 where: short stacking energy: -141.397 Base-Backbone interact. energy: 1.201 local terms energy: -129.443577 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -513.430523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.430523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.969768 (E_RNA) where: Base-Base interactions energy: -393.847 where: short stacking energy: -135.836 Base-Backbone interact. energy: 0.013 local terms energy: -121.135325 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -495.724429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.724429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.642490 (E_RNA) where: Base-Base interactions energy: -357.292 where: short stacking energy: -133.843 Base-Backbone interact. energy: 0.430 local terms energy: -140.779892 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -517.134041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.134041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.513365 (E_RNA) where: Base-Base interactions energy: -402.004 where: short stacking energy: -147.727 Base-Backbone interact. energy: 2.371 local terms energy: -118.752039 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -614.769965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.769965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.813116 (E_RNA) where: Base-Base interactions energy: -451.527 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.003 local terms energy: -163.283104 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -50.229 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: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -609.480116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.480116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.850980 (E_RNA) where: Base-Base interactions energy: -436.761 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.001 local terms energy: -173.089541 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -564.059869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.059869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.171157 (E_RNA) where: Base-Base interactions energy: -422.500 where: short stacking energy: -158.456 Base-Backbone interact. energy: 0.692 local terms energy: -142.362819 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -558.459908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.459908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.808805 (E_RNA) where: Base-Base interactions energy: -420.798 where: short stacking energy: -158.696 Base-Backbone interact. energy: 1.931 local terms energy: -140.423985 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -551.616923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.616923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.888527 (E_RNA) where: Base-Base interactions energy: -421.170 where: short stacking energy: -150.862 Base-Backbone interact. energy: 2.339 local terms energy: -133.057381 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -546.891099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.891099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.445247 (E_RNA) where: Base-Base interactions energy: -412.268 where: short stacking energy: -151.411 Base-Backbone interact. energy: 1.152 local terms energy: -136.329701 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -527.902592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.902592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.614381 (E_RNA) where: Base-Base interactions energy: -395.831 where: short stacking energy: -149.553 Base-Backbone interact. energy: 6.623 local terms energy: -139.405769 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -38.023 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: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -506.202032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.202032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.126383 (E_RNA) where: Base-Base interactions energy: -369.336 where: short stacking energy: -137.476 Base-Backbone interact. energy: -1.468 local terms energy: -138.322273 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -523.329936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.329936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.427536 (E_RNA) where: Base-Base interactions energy: -396.259 where: short stacking energy: -153.887 Base-Backbone interact. energy: -0.641 local terms energy: -127.527505 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -478.037117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.037117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.009329 (E_RNA) where: Base-Base interactions energy: -361.305 where: short stacking energy: -123.182 Base-Backbone interact. energy: 0.421 local terms energy: -122.125789 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -619.601338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.601338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.925562 (E_RNA) where: Base-Base interactions energy: -447.354 where: short stacking energy: -171.939 Base-Backbone interact. energy: -0.224 local terms energy: -172.348227 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -50.504 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: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -613.850193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.850193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.976720 (E_RNA) where: Base-Base interactions energy: -442.265 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.000 local terms energy: -171.710809 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -566.699930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.699930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.300325 (E_RNA) where: Base-Base interactions energy: -421.671 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.345 local terms energy: -145.284316 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -555.556875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.556875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.635445 (E_RNA) where: Base-Base interactions energy: -419.087 where: short stacking energy: -156.024 Base-Backbone interact. energy: -0.219 local terms energy: -136.329760 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -540.093929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.093929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.580101 (E_RNA) where: Base-Base interactions energy: -411.585 where: short stacking energy: -147.432 Base-Backbone interact. energy: -0.342 local terms energy: -129.795889 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -535.016796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.016796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.703791 (E_RNA) where: Base-Base interactions energy: -410.412 where: short stacking energy: -150.920 Base-Backbone interact. energy: 0.602 local terms energy: -125.894636 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -517.781821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.781821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.309923 (E_RNA) where: Base-Base interactions energy: -380.818 where: short stacking energy: -143.542 Base-Backbone interact. energy: -1.556 local terms energy: -136.936061 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -36.407 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: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -544.485864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.485864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.256773 (E_RNA) where: Base-Base interactions energy: -416.571 where: short stacking energy: -152.017 Base-Backbone interact. energy: 0.039 local terms energy: -128.725286 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -500.028179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.028179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.437958 (E_RNA) where: Base-Base interactions energy: -376.109 where: short stacking energy: -140.476 Base-Backbone interact. energy: 0.261 local terms energy: -127.590390 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -512.990818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.990818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.061680 (E_RNA) where: Base-Base interactions energy: -392.611 where: short stacking energy: -143.864 Base-Backbone interact. energy: 0.017 local terms energy: -121.467417 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -616.629605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.629605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.658403 (E_RNA) where: Base-Base interactions energy: -454.860 where: short stacking energy: -171.884 Base-Backbone interact. energy: -0.331 local terms energy: -161.466857 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -52.059 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -599.919660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.919660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.073405 (E_RNA) where: Base-Base interactions energy: -437.389 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.001 local terms energy: -162.683765 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -575.306897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.306897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.828980 (E_RNA) where: Base-Base interactions energy: -425.300 where: short stacking energy: -154.595 Base-Backbone interact. energy: 3.332 local terms energy: -153.861408 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -565.010401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.010401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.255810 (E_RNA) where: Base-Base interactions energy: -417.859 where: short stacking energy: -152.332 Base-Backbone interact. energy: 0.899 local terms energy: -148.296218 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -537.945709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.945709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.575421 (E_RNA) where: Base-Base interactions energy: -395.179 where: short stacking energy: -143.748 Base-Backbone interact. energy: 0.050 local terms energy: -143.446372 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -38.230 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: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -551.231798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.231798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.680672 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -154.504 Base-Backbone interact. energy: 2.156 local terms energy: -143.813227 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -540.091110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.091110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.953436 (E_RNA) where: Base-Base interactions energy: -395.161 where: short stacking energy: -145.640 Base-Backbone interact. energy: -0.381 local terms energy: -145.411570 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -525.141387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.141387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.582389 (E_RNA) where: Base-Base interactions energy: -395.144 where: short stacking energy: -148.736 Base-Backbone interact. energy: 0.033 local terms energy: -130.471965 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -522.337593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.337593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.782273 (E_RNA) where: Base-Base interactions energy: -385.683 where: short stacking energy: -139.998 Base-Backbone interact. energy: 2.699 local terms energy: -139.798149 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -37.591 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: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -506.352769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.352769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.927475 (E_RNA) where: Base-Base interactions energy: -386.309 where: short stacking energy: -139.971 Base-Backbone interact. energy: -0.243 local terms energy: -121.375723 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -613.158961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.158961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.185191 (E_RNA) where: Base-Base interactions energy: -450.481 where: short stacking energy: -174.697 Base-Backbone interact. energy: -0.023 local terms energy: -162.681213 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -51.281 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: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -605.740925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.740925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.979543 (E_RNA) where: Base-Base interactions energy: -446.858 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.041 local terms energy: -159.080657 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -48.359 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: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -564.190650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.190650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.335581 (E_RNA) where: Base-Base interactions energy: -418.947 where: short stacking energy: -150.112 Base-Backbone interact. energy: -0.090 local terms energy: -146.298658 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -39.673 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: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -561.327913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.327913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.894233 (E_RNA) where: Base-Base interactions energy: -408.859 where: short stacking energy: -151.410 Base-Backbone interact. energy: -0.864 local terms energy: -152.171121 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -41.034 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: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -538.391845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.391845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.293607 (E_RNA) where: Base-Base interactions energy: -396.177 where: short stacking energy: -141.537 Base-Backbone interact. energy: 0.317 local terms energy: -144.433751 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 1.902 (S_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: 157 Temperature: 1.150000 Total energy: -531.655487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.655487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.114379 (E_RNA) where: Base-Base interactions energy: -408.185 where: short stacking energy: -144.500 Base-Backbone interact. energy: -0.176 local terms energy: -123.754118 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -40.339 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: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -541.544686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.544686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.891825 (E_RNA) where: Base-Base interactions energy: -409.237 where: short stacking energy: -147.919 Base-Backbone interact. energy: 0.377 local terms energy: -135.031894 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -541.970934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.970934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.641734 (E_RNA) where: Base-Base interactions energy: -408.590 where: short stacking energy: -156.290 Base-Backbone interact. energy: -0.211 local terms energy: -133.840883 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -39.442 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: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -513.801519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.801519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.585229 (E_RNA) where: Base-Base interactions energy: -397.055 where: short stacking energy: -149.827 Base-Backbone interact. energy: 0.348 local terms energy: -119.877919 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -12.431 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -500.868832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.868832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.954975 (E_RNA) where: Base-Base interactions energy: -374.738 where: short stacking energy: -136.668 Base-Backbone interact. energy: 1.274 local terms energy: -131.897412 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -609.913895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.913895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.038326 (E_RNA) where: Base-Base interactions energy: -452.319 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.281 local terms energy: -157.438335 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -603.236333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.236333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.582221 (E_RNA) where: Base-Base interactions energy: -448.847 where: short stacking energy: -173.062 Base-Backbone interact. energy: -0.001 local terms energy: -154.733650 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -573.033234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.033234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.561106 (E_RNA) where: Base-Base interactions energy: -423.568 where: short stacking energy: -154.664 Base-Backbone interact. energy: 0.086 local terms energy: -150.079646 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -41.735 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: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -558.186604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.186604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.671516 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -153.192 Base-Backbone interact. energy: 0.696 local terms energy: -145.984865 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -40.420 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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -551.902208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.902208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.150189 (E_RNA) where: Base-Base interactions energy: -419.132 where: short stacking energy: -150.959 Base-Backbone interact. energy: 0.906 local terms energy: -135.576730 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -523.539035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.539035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.211059 (E_RNA) where: Base-Base interactions energy: -405.202 where: short stacking energy: -150.518 Base-Backbone interact. energy: 1.867 local terms energy: -120.876102 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -535.538491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.538491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.215094 (E_RNA) where: Base-Base interactions energy: -407.497 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.649 local terms energy: -129.069361 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -36.373 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: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -537.456478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.456478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.113093 (E_RNA) where: Base-Base interactions energy: -398.700 where: short stacking energy: -146.645 Base-Backbone interact. energy: 1.895 local terms energy: -142.599971 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -519.553716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.553716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.955632 (E_RNA) where: Base-Base interactions energy: -380.883 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.116 local terms energy: -140.956286 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -507.356696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.356696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.390207 (E_RNA) where: Base-Base interactions energy: -371.862 where: short stacking energy: -143.772 Base-Backbone interact. energy: -0.653 local terms energy: -140.875006 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -617.803384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.803384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.081778 (E_RNA) where: Base-Base interactions energy: -450.158 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.001 local terms energy: -167.923270 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -49.236 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: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -599.472004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.472004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.708591 (E_RNA) where: Base-Base interactions energy: -442.197 where: short stacking energy: -168.464 Base-Backbone interact. energy: -0.043 local terms energy: -157.469117 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -50.521 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: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -571.418392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.418392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.739371 (E_RNA) where: Base-Base interactions energy: -423.896 where: short stacking energy: -160.606 Base-Backbone interact. energy: 1.258 local terms energy: -149.101896 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -43.844 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: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -567.208039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.208039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.156485 (E_RNA) where: Base-Base interactions energy: -419.389 where: short stacking energy: -148.658 Base-Backbone interact. energy: 1.442 local terms energy: -150.209963 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -554.345557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.345557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.628677 (E_RNA) where: Base-Base interactions energy: -416.347 where: short stacking energy: -152.666 Base-Backbone interact. energy: 0.424 local terms energy: -138.705342 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -551.549042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.549042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.847300 (E_RNA) where: Base-Base interactions energy: -408.894 where: short stacking energy: -153.257 Base-Backbone interact. energy: 4.070 local terms energy: -147.023261 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -44.464 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: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -539.288247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.288247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.609648 (E_RNA) where: Base-Base interactions energy: -410.726 where: short stacking energy: -145.061 Base-Backbone interact. energy: -0.285 local terms energy: -128.598935 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -502.474798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.474798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.964093 (E_RNA) where: Base-Base interactions energy: -365.511 where: short stacking energy: -144.937 Base-Backbone interact. energy: 3.587 local terms energy: -143.040339 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 2.489 (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: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -524.161020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.161020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.060040 (E_RNA) where: Base-Base interactions energy: -388.156 where: short stacking energy: -148.633 Base-Backbone interact. energy: -1.417 local terms energy: -137.487515 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -508.904180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.904180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.514049 (E_RNA) where: Base-Base interactions energy: -386.527 where: short stacking energy: -137.805 Base-Backbone interact. energy: -0.213 local terms energy: -122.774060 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -39.639 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: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -613.034007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.034007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.246462 (E_RNA) where: Base-Base interactions energy: -447.533 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.165 local terms energy: -165.548783 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -611.317742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.317742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.445721 (E_RNA) where: Base-Base interactions energy: -453.125 where: short stacking energy: -175.208 Base-Backbone interact. energy: -0.000 local terms energy: -158.320689 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -558.115353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.115353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.319649 (E_RNA) where: Base-Base interactions energy: -424.097 where: short stacking energy: -159.779 Base-Backbone interact. energy: 1.661 local terms energy: -135.884194 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -562.984663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.984663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.228390 (E_RNA) where: Base-Base interactions energy: -409.865 where: short stacking energy: -145.995 Base-Backbone interact. energy: 0.238 local terms energy: -153.602014 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -549.957862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.957862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.560231 (E_RNA) where: Base-Base interactions energy: -407.367 where: short stacking energy: -150.327 Base-Backbone interact. energy: 0.818 local terms energy: -144.011407 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -553.995071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.995071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.187936 (E_RNA) where: Base-Base interactions energy: -411.095 where: short stacking energy: -154.904 Base-Backbone interact. energy: 0.038 local terms energy: -143.131166 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -542.324621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.324621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.283674 (E_RNA) where: Base-Base interactions energy: -405.469 where: short stacking energy: -154.309 Base-Backbone interact. energy: 0.073 local terms energy: -137.888260 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -41.908 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: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -511.848591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.848591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.446353 (E_RNA) where: Base-Base interactions energy: -385.096 where: short stacking energy: -151.267 Base-Backbone interact. energy: 0.398 local terms energy: -129.748356 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -529.375091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.375091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.566033 (E_RNA) where: Base-Base interactions energy: -396.149 where: short stacking energy: -152.921 Base-Backbone interact. energy: 2.494 local terms energy: -136.910767 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -42.123 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: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -498.811368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.811368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.011576 (E_RNA) where: Base-Base interactions energy: -377.125 where: short stacking energy: -139.448 Base-Backbone interact. energy: 0.016 local terms energy: -125.902503 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -603.984717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.984717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.161528 (E_RNA) where: Base-Base interactions energy: -440.853 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.001 local terms energy: -163.307148 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -566.611044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.611044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.122600 (E_RNA) where: Base-Base interactions energy: -415.648 where: short stacking energy: -150.180 Base-Backbone interact. energy: 1.604 local terms energy: -153.078849 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -603.067807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.067807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.358056 (E_RNA) where: Base-Base interactions energy: -452.480 where: short stacking energy: -173.183 Base-Backbone interact. energy: -0.123 local terms energy: -150.755562 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -52.114 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: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -567.569455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.569455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.974579 (E_RNA) where: Base-Base interactions energy: -421.018 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.232 local terms energy: -146.724121 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -542.712511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.712511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.416839 (E_RNA) where: Base-Base interactions energy: -407.200 where: short stacking energy: -160.828 Base-Backbone interact. energy: 0.183 local terms energy: -136.400021 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -39.944 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: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -543.816421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.816421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.598588 (E_RNA) where: Base-Base interactions energy: -411.043 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.608 local terms energy: -132.947384 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -543.376904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.376904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.728794 (E_RNA) where: Base-Base interactions energy: -412.742 where: short stacking energy: -150.127 Base-Backbone interact. energy: 0.540 local terms energy: -131.526323 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -38.257 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: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -510.166391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.166391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.082282 (E_RNA) where: Base-Base interactions energy: -382.257 where: short stacking energy: -140.764 Base-Backbone interact. energy: -0.410 local terms energy: -129.449074 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -519.774415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.774415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.813891 (E_RNA) where: Base-Base interactions energy: -382.888 where: short stacking energy: -138.521 Base-Backbone interact. energy: -0.166 local terms energy: -139.477818 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -506.806042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.806042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.484295 (E_RNA) where: Base-Base interactions energy: -376.392 where: short stacking energy: -133.048 Base-Backbone interact. energy: -0.029 local terms energy: -131.063781 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -582.477201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.477201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.684705 (E_RNA) where: Base-Base interactions energy: -426.597 where: short stacking energy: -160.348 Base-Backbone interact. energy: 0.470 local terms energy: -156.557664 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -42.950 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: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -591.551560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.551560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.594754 (E_RNA) where: Base-Base interactions energy: -434.545 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.172 local terms energy: -156.953585 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -598.818676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.818676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.029064 (E_RNA) where: Base-Base interactions energy: -442.675 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.000 local terms energy: -156.353790 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -562.675447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.675447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.773666 (E_RNA) where: Base-Base interactions energy: -410.075 where: short stacking energy: -153.270 Base-Backbone interact. energy: 0.183 local terms energy: -152.881039 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -542.854517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.854517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.360583 (E_RNA) where: Base-Base interactions energy: -394.706 where: short stacking energy: -136.501 Base-Backbone interact. energy: 0.184 local terms energy: -148.838722 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -40.474 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: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -538.468212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.468212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.436094 (E_RNA) where: Base-Base interactions energy: -396.071 where: short stacking energy: -146.944 Base-Backbone interact. energy: -0.466 local terms energy: -142.898617 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -37.352 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: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -512.718048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.718048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.159693 (E_RNA) where: Base-Base interactions energy: -383.278 where: short stacking energy: -149.746 Base-Backbone interact. energy: -0.378 local terms energy: -133.504377 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -525.483601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.483601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.412464 (E_RNA) where: Base-Base interactions energy: -397.800 where: short stacking energy: -142.974 Base-Backbone interact. energy: 3.221 local terms energy: -131.833566 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -36.264 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: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -515.079271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.079271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.802258 (E_RNA) where: Base-Base interactions energy: -396.759 where: short stacking energy: -142.240 Base-Backbone interact. energy: -1.019 local terms energy: -120.363476 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -497.862531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.862531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.010895 (E_RNA) where: Base-Base interactions energy: -391.304 where: short stacking energy: -145.415 Base-Backbone interact. energy: -1.861 local terms energy: -105.845693 where: bonds (distance) C4'-P energy: -8.116 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -579.065407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.065407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.330722 (E_RNA) where: Base-Base interactions energy: -422.898 where: short stacking energy: -160.060 Base-Backbone interact. energy: 1.227 local terms energy: -157.659843 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -40.992 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: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -611.590144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.590144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.668960 (E_RNA) where: Base-Base interactions energy: -450.820 where: short stacking energy: -173.627 Base-Backbone interact. energy: -0.122 local terms energy: -160.726681 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -592.929925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.929925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.969619 (E_RNA) where: Base-Base interactions energy: -436.433 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.244 local terms energy: -156.293453 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -559.366371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.366371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.083590 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -154.800 Base-Backbone interact. energy: 2.143 local terms energy: -142.810952 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -42.219 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: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -557.571986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.571986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.190124 (E_RNA) where: Base-Base interactions energy: -416.962 where: short stacking energy: -148.263 Base-Backbone interact. energy: 0.490 local terms energy: -141.717366 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -42.160 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: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -538.021276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.021276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.006575 (E_RNA) where: Base-Base interactions energy: -399.636 where: short stacking energy: -151.484 Base-Backbone interact. energy: -0.743 local terms energy: -139.626970 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -525.246499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.246499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.888561 (E_RNA) where: Base-Base interactions energy: -387.320 where: short stacking energy: -140.907 Base-Backbone interact. energy: -0.074 local terms energy: -139.493970 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -521.529602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.529602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.327395 (E_RNA) where: Base-Base interactions energy: -395.184 where: short stacking energy: -144.643 Base-Backbone interact. energy: 2.857 local terms energy: -130.000659 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -529.560876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.560876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.531192 (E_RNA) where: Base-Base interactions energy: -409.753 where: short stacking energy: -155.981 Base-Backbone interact. energy: 1.293 local terms energy: -123.928399 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -506.187280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.187280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.190305 (E_RNA) where: Base-Base interactions energy: -361.726 where: short stacking energy: -137.117 Base-Backbone interact. energy: -1.499 local terms energy: -145.965837 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -606.696473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.696473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.060046 (E_RNA) where: Base-Base interactions energy: -443.026 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.016 local terms energy: -164.017556 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -47.989 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: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -575.994074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.994074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.548372 (E_RNA) where: Base-Base interactions energy: -427.340 where: short stacking energy: -161.689 Base-Backbone interact. energy: 0.111 local terms energy: -149.319360 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -599.736460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.736460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.808000 (E_RNA) where: Base-Base interactions energy: -440.871 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.004 local terms energy: -158.933057 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -556.527211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.527211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.895686 (E_RNA) where: Base-Base interactions energy: -404.571 where: short stacking energy: -151.363 Base-Backbone interact. energy: 0.641 local terms energy: -152.966071 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -556.994468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.994468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.862564 (E_RNA) where: Base-Base interactions energy: -409.353 where: short stacking energy: -147.629 Base-Backbone interact. energy: -0.560 local terms energy: -147.949921 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -536.636914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.636914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.093456 (E_RNA) where: Base-Base interactions energy: -424.880 where: short stacking energy: -155.673 Base-Backbone interact. energy: -0.970 local terms energy: -111.243623 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -37.736 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: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -536.851007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.851007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.685498 (E_RNA) where: Base-Base interactions energy: -406.686 where: short stacking energy: -151.133 Base-Backbone interact. energy: 0.729 local terms energy: -131.728549 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -499.605090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.605090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.535955 (E_RNA) where: Base-Base interactions energy: -379.264 where: short stacking energy: -144.085 Base-Backbone interact. energy: -0.823 local terms energy: -122.719275 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -534.517149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.517149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.777653 (E_RNA) where: Base-Base interactions energy: -408.639 where: short stacking energy: -145.593 Base-Backbone interact. energy: -1.253 local terms energy: -125.909061 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -478.948543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.948543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.617366 (E_RNA) where: Base-Base interactions energy: -368.501 where: short stacking energy: -136.863 Base-Backbone interact. energy: -0.666 local terms energy: -119.450782 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 9.669 (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: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -600.568600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.568600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.231070 (E_RNA) where: Base-Base interactions energy: -441.445 where: short stacking energy: -171.891 Base-Backbone interact. energy: -0.003 local terms energy: -159.783299 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -599.666054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.666054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.800665 (E_RNA) where: Base-Base interactions energy: -444.429 where: short stacking energy: -172.137 Base-Backbone interact. energy: -0.010 local terms energy: -155.361331 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -49.205 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: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -572.031168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.031168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.814776 (E_RNA) where: Base-Base interactions energy: -419.292 where: short stacking energy: -163.753 Base-Backbone interact. energy: 2.936 local terms energy: -157.638420 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -554.302122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.302122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.254716 (E_RNA) where: Base-Base interactions energy: -412.026 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.676 local terms energy: -142.552641 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -40.528 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: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -553.304534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.304534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.903871 (E_RNA) where: Base-Base interactions energy: -408.464 where: short stacking energy: -151.776 Base-Backbone interact. energy: 0.075 local terms energy: -145.514732 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -41.259 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: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -544.252897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.252897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.905141 (E_RNA) where: Base-Base interactions energy: -405.996 where: short stacking energy: -148.212 Base-Backbone interact. energy: 1.072 local terms energy: -139.980787 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -40.716 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: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -537.373472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.373472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.858509 (E_RNA) where: Base-Base interactions energy: -401.034 where: short stacking energy: -147.325 Base-Backbone interact. energy: 5.528 local terms energy: -142.353297 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -39.578 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: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -516.511008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.511008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.999446 (E_RNA) where: Base-Base interactions energy: -395.498 where: short stacking energy: -140.178 Base-Backbone interact. energy: 1.206 local terms energy: -124.280998 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -502.688069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.688069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.681723 (E_RNA) where: Base-Base interactions energy: -372.741 where: short stacking energy: -139.626 Base-Backbone interact. energy: 0.575 local terms energy: -135.603756 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -493.892279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.892279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.204660 (E_RNA) where: Base-Base interactions energy: -378.464 where: short stacking energy: -137.476 Base-Backbone interact. energy: -0.487 local terms energy: -118.253646 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -612.593805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.593805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.785346 (E_RNA) where: Base-Base interactions energy: -449.792 where: short stacking energy: -171.552 Base-Backbone interact. energy: -0.008 local terms energy: -162.985830 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -49.023 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: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -606.763264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.763264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.897873 (E_RNA) where: Base-Base interactions energy: -443.153 where: short stacking energy: -173.117 Base-Backbone interact. energy: -0.001 local terms energy: -163.744178 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -50.487 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: 166 Temperature: 1.000000 Total energy: -566.838336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.838336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.212422 (E_RNA) where: Base-Base interactions energy: -412.555 where: short stacking energy: -155.414 Base-Backbone interact. energy: 0.459 local terms energy: -155.115907 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -41.424 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: 166 Temperature: 1.050000 Total energy: -564.428081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.428081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.695193 (E_RNA) where: Base-Base interactions energy: -407.725 where: short stacking energy: -151.577 Base-Backbone interact. energy: 1.601 local terms energy: -159.571441 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -42.406 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -542.524762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.524762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.108229 (E_RNA) where: Base-Base interactions energy: -408.684 where: short stacking energy: -154.700 Base-Backbone interact. energy: -0.947 local terms energy: -134.477381 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -537.358771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.358771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.940831 (E_RNA) where: Base-Base interactions energy: -408.128 where: short stacking energy: -154.644 Base-Backbone interact. energy: 0.483 local terms energy: -130.296283 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -534.663272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.663272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.293924 (E_RNA) where: Base-Base interactions energy: -409.738 where: short stacking energy: -147.909 Base-Backbone interact. energy: 3.344 local terms energy: -130.636229 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -520.225655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.225655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.821326 (E_RNA) where: Base-Base interactions energy: -390.644 where: short stacking energy: -141.851 Base-Backbone interact. energy: 2.975 local terms energy: -133.152127 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -38.853 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: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -498.434305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.434305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.654446 (E_RNA) where: Base-Base interactions energy: -361.524 where: short stacking energy: -134.437 Base-Backbone interact. energy: -1.265 local terms energy: -138.866116 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -489.784953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.784953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.082709 (E_RNA) where: Base-Base interactions energy: -374.180 where: short stacking energy: -139.603 Base-Backbone interact. energy: 3.473 local terms energy: -128.114222 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.738 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -611.287764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.287764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.451850 (E_RNA) where: Base-Base interactions energy: -446.759 where: short stacking energy: -171.542 Base-Backbone interact. energy: -0.603 local terms energy: -164.089657 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -599.977096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.977096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.192017 (E_RNA) where: Base-Base interactions energy: -437.409 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.015 local terms energy: -162.768035 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -51.279 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: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -555.218583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.218583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.632281 (E_RNA) where: Base-Base interactions energy: -412.252 where: short stacking energy: -150.309 Base-Backbone interact. energy: -0.906 local terms energy: -142.474241 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -556.560160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.560160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.605504 (E_RNA) where: Base-Base interactions energy: -404.277 where: short stacking energy: -151.381 Base-Backbone interact. energy: 2.099 local terms energy: -155.427181 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -38.189 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: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -557.613661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.613661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.039005 (E_RNA) where: Base-Base interactions energy: -411.469 where: short stacking energy: -157.075 Base-Backbone interact. energy: 1.830 local terms energy: -148.400149 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -41.131 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: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -533.855375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.855375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.148539 (E_RNA) where: Base-Base interactions energy: -404.631 where: short stacking energy: -144.490 Base-Backbone interact. energy: -0.607 local terms energy: -133.357759 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -534.408659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.408659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.761320 (E_RNA) where: Base-Base interactions energy: -390.916 where: short stacking energy: -149.657 Base-Backbone interact. energy: 0.841 local terms energy: -144.687155 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -515.405657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.405657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.081646 (E_RNA) where: Base-Base interactions energy: -380.900 where: short stacking energy: -136.168 Base-Backbone interact. energy: -0.345 local terms energy: -134.836611 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -37.042 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: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -510.322420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.322420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.460018 (E_RNA) where: Base-Base interactions energy: -378.033 where: short stacking energy: -134.840 Base-Backbone interact. energy: -0.267 local terms energy: -133.159828 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -492.219524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.219524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.445054 (E_RNA) where: Base-Base interactions energy: -360.327 where: short stacking energy: -125.975 Base-Backbone interact. energy: 0.069 local terms energy: -136.834666 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -620.640935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.640935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.902807 (E_RNA) where: Base-Base interactions energy: -446.503 where: short stacking energy: -173.643 Base-Backbone interact. energy: -0.001 local terms energy: -174.399567 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -52.905 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -602.612586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.612586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.843043 (E_RNA) where: Base-Base interactions energy: -440.564 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.005 local terms energy: -162.273398 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -50.985 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: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -561.698258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.698258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.441547 (E_RNA) where: Base-Base interactions energy: -411.917 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.153 local terms energy: -150.370573 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -555.454580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.454580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.783574 (E_RNA) where: Base-Base interactions energy: -411.717 where: short stacking energy: -154.318 Base-Backbone interact. energy: 1.734 local terms energy: -145.800192 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -557.422922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.422922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.632354 (E_RNA) where: Base-Base interactions energy: -412.656 where: short stacking energy: -153.055 Base-Backbone interact. energy: -0.521 local terms energy: -144.455433 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -41.268 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: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -545.811954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.811954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.039080 (E_RNA) where: Base-Base interactions energy: -412.214 where: short stacking energy: -155.257 Base-Backbone interact. energy: -1.482 local terms energy: -140.306256 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.963 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -520.642176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.642176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.389196 (E_RNA) where: Base-Base interactions energy: -390.396 where: short stacking energy: -148.398 Base-Backbone interact. energy: 1.642 local terms energy: -132.634930 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -533.952976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.952976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.211860 (E_RNA) where: Base-Base interactions energy: -393.864 where: short stacking energy: -140.340 Base-Backbone interact. energy: 0.272 local terms energy: -140.620078 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -508.462832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.462832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.356094 (E_RNA) where: Base-Base interactions energy: -377.745 where: short stacking energy: -137.221 Base-Backbone interact. energy: 3.667 local terms energy: -135.278291 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -36.218 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: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -505.232422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.232422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.550076 (E_RNA) where: Base-Base interactions energy: -378.769 where: short stacking energy: -137.157 Base-Backbone interact. energy: -0.020 local terms energy: -127.760207 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -616.227659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.227659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.333905 (E_RNA) where: Base-Base interactions energy: -444.482 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.008 local terms energy: -171.843388 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -52.368 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -605.688209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.688209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.995904 (E_RNA) where: Base-Base interactions energy: -442.182 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.001 local terms energy: -163.812464 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -51.459 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: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -569.039131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.039131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.569722 (E_RNA) where: Base-Base interactions energy: -418.769 where: short stacking energy: -153.835 Base-Backbone interact. energy: 2.421 local terms energy: -153.221772 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -41.433 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: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -568.983423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.983423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.162728 (E_RNA) where: Base-Base interactions energy: -432.629 where: short stacking energy: -162.791 Base-Backbone interact. energy: 0.250 local terms energy: -136.782998 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -569.358998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.358998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.563694 (E_RNA) where: Base-Base interactions energy: -422.777 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.613 local terms energy: -146.174426 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -541.237717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.237717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.743766 (E_RNA) where: Base-Base interactions energy: -396.066 where: short stacking energy: -141.878 Base-Backbone interact. energy: -0.753 local terms energy: -144.924902 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -546.154993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.154993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.579047 (E_RNA) where: Base-Base interactions energy: -406.865 where: short stacking energy: -150.038 Base-Backbone interact. energy: -0.349 local terms energy: -140.226860 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -508.954980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.954980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.529632 (E_RNA) where: Base-Base interactions energy: -390.993 where: short stacking energy: -141.108 Base-Backbone interact. energy: -1.013 local terms energy: -117.523604 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -35.577 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: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -510.536976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.536976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.957615 (E_RNA) where: Base-Base interactions energy: -391.297 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.079 local terms energy: -119.581584 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -37.816 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: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -502.901828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.901828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.742982 (E_RNA) where: Base-Base interactions energy: -378.458 where: short stacking energy: -143.142 Base-Backbone interact. energy: 1.341 local terms energy: -126.625909 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -39.386 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: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -611.374107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.374107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.674085 (E_RNA) where: Base-Base interactions energy: -447.708 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.197 local terms energy: -163.768272 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -50.881 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: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -610.422897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.422897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.681374 (E_RNA) where: Base-Base interactions energy: -443.186 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.289 local terms energy: -167.206569 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -53.142 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: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -569.109244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.109244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.382684 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.550 local terms energy: -149.144875 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -565.989539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.989539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.135525 (E_RNA) where: Base-Base interactions energy: -422.660 where: short stacking energy: -155.980 Base-Backbone interact. energy: 2.908 local terms energy: -147.772091 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -551.532161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.532161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.993649 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -154.732 Base-Backbone interact. energy: 0.108 local terms energy: -130.674346 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -37.444 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: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -557.243879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.243879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.116636 (E_RNA) where: Base-Base interactions energy: -418.654 where: short stacking energy: -153.958 Base-Backbone interact. energy: 0.339 local terms energy: -139.801257 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -40.347 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: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -520.794610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.794610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.604847 (E_RNA) where: Base-Base interactions energy: -400.922 where: short stacking energy: -146.774 Base-Backbone interact. energy: 1.941 local terms energy: -123.609340 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -540.189243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.189243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.676259 (E_RNA) where: Base-Base interactions energy: -401.865 where: short stacking energy: -137.792 Base-Backbone interact. energy: -1.232 local terms energy: -138.579332 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -40.899 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: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -524.815606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.815606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.142745 (E_RNA) where: Base-Base interactions energy: -390.837 where: short stacking energy: -145.171 Base-Backbone interact. energy: 1.129 local terms energy: -135.435122 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -508.389500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.389500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.932098 (E_RNA) where: Base-Base interactions energy: -391.288 where: short stacking energy: -145.079 Base-Backbone interact. energy: 0.255 local terms energy: -117.898515 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -609.094532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.094532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.145453 (E_RNA) where: Base-Base interactions energy: -453.873 where: short stacking energy: -174.537 Base-Backbone interact. energy: -0.003 local terms energy: -155.269279 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -47.609 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: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -604.653214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.653214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.851553 (E_RNA) where: Base-Base interactions energy: -444.321 where: short stacking energy: -174.261 Base-Backbone interact. energy: -0.001 local terms energy: -160.530195 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -52.682 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: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -569.458848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.458848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.182952 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -159.280 Base-Backbone interact. energy: 1.621 local terms energy: -147.436152 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -554.527917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.527917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.340983 (E_RNA) where: Base-Base interactions energy: -411.862 where: short stacking energy: -147.893 Base-Backbone interact. energy: 1.048 local terms energy: -144.526803 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -39.314 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: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -554.547625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.547625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.767022 (E_RNA) where: Base-Base interactions energy: -416.838 where: short stacking energy: -150.231 Base-Backbone interact. energy: 1.783 local terms energy: -139.810828 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -537.099988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.099988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.616930 (E_RNA) where: Base-Base interactions energy: -403.499 where: short stacking energy: -152.509 Base-Backbone interact. energy: 1.227 local terms energy: -135.366757 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -535.473430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.473430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.882015 (E_RNA) where: Base-Base interactions energy: -399.564 where: short stacking energy: -146.750 Base-Backbone interact. energy: 0.740 local terms energy: -137.057536 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -39.619 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: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -523.653866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.653866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.261371 (E_RNA) where: Base-Base interactions energy: -407.371 where: short stacking energy: -152.720 Base-Backbone interact. energy: -0.067 local terms energy: -116.823664 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -498.868103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.868103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.037242 (E_RNA) where: Base-Base interactions energy: -376.002 where: short stacking energy: -135.434 Base-Backbone interact. energy: 2.467 local terms energy: -126.502536 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -476.897980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.897980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.491802 (E_RNA) where: Base-Base interactions energy: -361.581 where: short stacking energy: -123.821 Base-Backbone interact. energy: 0.409 local terms energy: -117.319722 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -34.570 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: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -619.482391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.482391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.758563 (E_RNA) where: Base-Base interactions energy: -449.972 where: short stacking energy: -171.520 Base-Backbone interact. energy: 0.461 local terms energy: -170.246992 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -51.656 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: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -600.937583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.937583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.076672 (E_RNA) where: Base-Base interactions energy: -440.043 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.247 local terms energy: -160.786448 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -49.827 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: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -567.982265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.982265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.504970 (E_RNA) where: Base-Base interactions energy: -416.015 where: short stacking energy: -152.912 Base-Backbone interact. energy: -0.069 local terms energy: -152.420723 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -571.238617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.238617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.459290 (E_RNA) where: Base-Base interactions energy: -423.609 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.210 local terms energy: -147.640303 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -550.424873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.424873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.219618 (E_RNA) where: Base-Base interactions energy: -417.927 where: short stacking energy: -156.130 Base-Backbone interact. energy: 3.029 local terms energy: -137.321822 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -552.757635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.757635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.464436 (E_RNA) where: Base-Base interactions energy: -411.991 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.178 local terms energy: -141.295931 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -37.688 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: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -546.774456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.774456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.273610 (E_RNA) where: Base-Base interactions energy: -400.588 where: short stacking energy: -149.463 Base-Backbone interact. energy: 1.893 local terms energy: -148.578766 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -41.984 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: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -512.165657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.165657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.477988 (E_RNA) where: Base-Base interactions energy: -379.993 where: short stacking energy: -140.881 Base-Backbone interact. energy: 3.784 local terms energy: -137.268550 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -40.363 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: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -495.803116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.803116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.595425 (E_RNA) where: Base-Base interactions energy: -369.692 where: short stacking energy: -140.765 Base-Backbone interact. energy: -0.213 local terms energy: -127.690463 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -36.531 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: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -507.166722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.166722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.063038 (E_RNA) where: Base-Base interactions energy: -381.669 where: short stacking energy: -132.220 Base-Backbone interact. energy: 0.094 local terms energy: -130.488545 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 4.896 (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: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -615.298657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.298657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.397083 (E_RNA) where: Base-Base interactions energy: -448.812 where: short stacking energy: -172.428 Base-Backbone interact. energy: -0.003 local terms energy: -166.581402 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -50.157 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: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -582.387005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.387005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.971878 (E_RNA) where: Base-Base interactions energy: -425.871 where: short stacking energy: -154.964 Base-Backbone interact. energy: -0.058 local terms energy: -157.561649 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -595.690641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.690641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.008895 (E_RNA) where: Base-Base interactions energy: -440.016 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.008 local terms energy: -155.984266 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -48.694 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: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -540.953826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.953826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.695213 (E_RNA) where: Base-Base interactions energy: -402.547 where: short stacking energy: -149.134 Base-Backbone interact. energy: -0.909 local terms energy: -139.239174 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -556.690833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.690833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.004413 (E_RNA) where: Base-Base interactions energy: -414.693 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.058 local terms energy: -142.253164 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -547.662224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.662224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.785037 (E_RNA) where: Base-Base interactions energy: -400.446 where: short stacking energy: -141.446 Base-Backbone interact. energy: 1.195 local terms energy: -151.533952 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 3.123 (S_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: -543.172823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.172823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.571416 (E_RNA) where: Base-Base interactions energy: -413.723 where: short stacking energy: -149.261 Base-Backbone interact. energy: 1.346 local terms energy: -131.194698 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -43.616 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: 173 Temperature: 1.250000 Total energy: -507.359505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.359505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.656689 (E_RNA) where: Base-Base interactions energy: -373.308 where: short stacking energy: -138.616 Base-Backbone interact. energy: 1.714 local terms energy: -137.062560 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -504.303278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.303278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.959516 (E_RNA) where: Base-Base interactions energy: -376.212 where: short stacking energy: -139.276 Base-Backbone interact. energy: -0.355 local terms energy: -129.392420 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -509.016765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.016765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.539252 (E_RNA) where: Base-Base interactions energy: -377.235 where: short stacking energy: -138.922 Base-Backbone interact. energy: 0.057 local terms energy: -135.081748 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -612.348933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.348933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.719229 (E_RNA) where: Base-Base interactions energy: -453.884 where: short stacking energy: -172.845 Base-Backbone interact. energy: -0.123 local terms energy: -158.712725 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -571.419290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.419290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.710344 (E_RNA) where: Base-Base interactions energy: -418.947 where: short stacking energy: -152.151 Base-Backbone interact. energy: 0.287 local terms energy: -153.999746 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -602.806866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.806866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.060801 (E_RNA) where: Base-Base interactions energy: -439.839 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.002 local terms energy: -163.219095 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -47.880 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: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -536.477962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.477962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.876377 (E_RNA) where: Base-Base interactions energy: -406.163 where: short stacking energy: -146.702 Base-Backbone interact. energy: 1.074 local terms energy: -134.653449 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -559.406963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.406963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.001001 (E_RNA) where: Base-Base interactions energy: -423.067 where: short stacking energy: -154.126 Base-Backbone interact. energy: 2.833 local terms energy: -139.766730 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -548.707084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.707084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.235804 (E_RNA) where: Base-Base interactions energy: -410.318 where: short stacking energy: -151.772 Base-Backbone interact. energy: 2.906 local terms energy: -141.823523 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -40.144 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: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -515.386509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.386509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.081985 (E_RNA) where: Base-Base interactions energy: -388.379 where: short stacking energy: -145.196 Base-Backbone interact. energy: -0.071 local terms energy: -127.631902 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -38.285 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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -533.844195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.844195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.270220 (E_RNA) where: Base-Base interactions energy: -398.303 where: short stacking energy: -144.187 Base-Backbone interact. energy: -0.056 local terms energy: -135.911565 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -41.810 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: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -510.272202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.272202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.840344 (E_RNA) where: Base-Base interactions energy: -390.310 where: short stacking energy: -145.723 Base-Backbone interact. energy: 0.625 local terms energy: -121.155335 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -34.603 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: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -494.067637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.067637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.908280 (E_RNA) where: Base-Base interactions energy: -378.113 where: short stacking energy: -136.042 Base-Backbone interact. energy: 0.440 local terms energy: -121.235319 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -610.998605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.998605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.322605 (E_RNA) where: Base-Base interactions energy: -442.455 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.003 local terms energy: -168.864305 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -50.209 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: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -604.648111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.648111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.810804 (E_RNA) where: Base-Base interactions energy: -444.806 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.005 local terms energy: -159.999443 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -568.927674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.927674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.526561 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -156.142 Base-Backbone interact. energy: -0.005 local terms energy: -154.355038 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -558.162139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.162139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.407288 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -158.169 Base-Backbone interact. energy: -1.645 local terms energy: -136.988000 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -530.218597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.218597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.839949 (E_RNA) where: Base-Base interactions energy: -396.081 where: short stacking energy: -147.739 Base-Backbone interact. energy: 0.259 local terms energy: -138.459402 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -540.057038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.057038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.719745 (E_RNA) where: Base-Base interactions energy: -409.314 where: short stacking energy: -151.068 Base-Backbone interact. energy: -0.867 local terms energy: -132.538867 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -499.816998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.816998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.323212 (E_RNA) where: Base-Base interactions energy: -371.751 where: short stacking energy: -136.842 Base-Backbone interact. energy: -0.357 local terms energy: -128.216054 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -38.759 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: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -536.276802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.276802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.894984 (E_RNA) where: Base-Base interactions energy: -404.924 where: short stacking energy: -147.762 Base-Backbone interact. energy: 0.884 local terms energy: -132.855507 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -39.764 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: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -497.286708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.286708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.083184 (E_RNA) where: Base-Base interactions energy: -371.417 where: short stacking energy: -143.625 Base-Backbone interact. energy: 2.066 local terms energy: -131.732143 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -494.487653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.487653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.788312 (E_RNA) where: Base-Base interactions energy: -370.761 where: short stacking energy: -131.239 Base-Backbone interact. energy: -0.618 local terms energy: -125.409607 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -611.916006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.916006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.093468 (E_RNA) where: Base-Base interactions energy: -445.886 where: short stacking energy: -173.744 Base-Backbone interact. energy: -0.239 local terms energy: -165.968231 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -604.285932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.285932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.642907 (E_RNA) where: Base-Base interactions energy: -438.236 where: short stacking energy: -167.222 Base-Backbone interact. energy: -0.000 local terms energy: -166.406785 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -50.277 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: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -568.704425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.704425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.915288 (E_RNA) where: Base-Base interactions energy: -413.954 where: short stacking energy: -157.458 Base-Backbone interact. energy: 4.002 local terms energy: -158.963297 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -565.551356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.551356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.891918 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -152.712 Base-Backbone interact. energy: 1.919 local terms energy: -145.275692 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -535.472923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.472923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.335669 (E_RNA) where: Base-Base interactions energy: -393.048 where: short stacking energy: -141.315 Base-Backbone interact. energy: -0.236 local terms energy: -144.610856 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -534.204078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.204078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.591604 (E_RNA) where: Base-Base interactions energy: -396.782 where: short stacking energy: -152.269 Base-Backbone interact. energy: 0.987 local terms energy: -139.796672 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -532.685687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.685687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.244787 (E_RNA) where: Base-Base interactions energy: -398.230 where: short stacking energy: -146.903 Base-Backbone interact. energy: 1.240 local terms energy: -136.254983 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -39.606 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: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -505.194504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.194504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.013845 (E_RNA) where: Base-Base interactions energy: -371.892 where: short stacking energy: -138.792 Base-Backbone interact. energy: -0.307 local terms energy: -134.815060 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -37.349 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: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -519.408453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.408453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.404422 (E_RNA) where: Base-Base interactions energy: -390.600 where: short stacking energy: -147.562 Base-Backbone interact. energy: -1.270 local terms energy: -128.534067 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -515.485845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.485845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.563665 (E_RNA) where: Base-Base interactions energy: -379.369 where: short stacking energy: -141.198 Base-Backbone interact. energy: -1.104 local terms energy: -137.090187 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -607.204267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.204267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.377768 (E_RNA) where: Base-Base interactions energy: -440.268 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.005 local terms energy: -167.104807 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -49.302 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: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -597.153240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.153240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.436505 (E_RNA) where: Base-Base interactions energy: -434.633 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.001 local terms energy: -162.802299 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -576.150804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.150804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.338767 (E_RNA) where: Base-Base interactions energy: -421.647 where: short stacking energy: -160.551 Base-Backbone interact. energy: 0.423 local terms energy: -155.114065 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -42.510 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: 177 Temperature: 1.050000 Total energy: -542.368938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.368938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.150749 (E_RNA) where: Base-Base interactions energy: -401.533 where: short stacking energy: -147.957 Base-Backbone interact. energy: -0.419 local terms energy: -142.198711 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -39.996 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: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -549.591405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.591405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.917319 (E_RNA) where: Base-Base interactions energy: -413.406 where: short stacking energy: -149.737 Base-Backbone interact. energy: -0.345 local terms energy: -136.165737 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -39.814 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: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -540.795220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.795220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.145636 (E_RNA) where: Base-Base interactions energy: -400.126 where: short stacking energy: -146.348 Base-Backbone interact. energy: 1.607 local terms energy: -142.625977 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -40.710 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: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -513.777549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.777549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.290167 (E_RNA) where: Base-Base interactions energy: -377.146 where: short stacking energy: -141.886 Base-Backbone interact. energy: 0.202 local terms energy: -139.345787 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 2.513 (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: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -516.185893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.185893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.240394 (E_RNA) where: Base-Base interactions energy: -388.857 where: short stacking energy: -139.102 Base-Backbone interact. energy: 1.084 local terms energy: -129.468173 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -473.591021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.591021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.695877 (E_RNA) where: Base-Base interactions energy: -345.502 where: short stacking energy: -130.392 Base-Backbone interact. energy: 1.621 local terms energy: -132.815080 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -40.087 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: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -502.145956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.145956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.859434 (E_RNA) where: Base-Base interactions energy: -394.721 where: short stacking energy: -139.078 Base-Backbone interact. energy: 1.102 local terms energy: -109.240630 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -33.977 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: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -622.445833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.445833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.760608 (E_RNA) where: Base-Base interactions energy: -447.787 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.001 local terms energy: -174.972687 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -51.965 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: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -605.538840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.538840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.822582 (E_RNA) where: Base-Base interactions energy: -447.234 where: short stacking energy: -171.752 Base-Backbone interact. energy: -0.001 local terms energy: -158.587546 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -562.761433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.761433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.809370 (E_RNA) where: Base-Base interactions energy: -415.449 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.721 local terms energy: -147.638900 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -44.071 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: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -552.325034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.325034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.586521 (E_RNA) where: Base-Base interactions energy: -415.102 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.168 local terms energy: -137.315869 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -40.083 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: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -543.694872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.694872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.859121 (E_RNA) where: Base-Base interactions energy: -398.036 where: short stacking energy: -149.144 Base-Backbone interact. energy: -0.060 local terms energy: -146.763497 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -43.226 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: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -541.376552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.376552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.641608 (E_RNA) where: Base-Base interactions energy: -403.871 where: short stacking energy: -142.783 Base-Backbone interact. energy: 0.054 local terms energy: -138.823778 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -37.870 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: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -526.035855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.035855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.138968 (E_RNA) where: Base-Base interactions energy: -394.457 where: short stacking energy: -139.072 Base-Backbone interact. energy: -0.740 local terms energy: -131.942770 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -39.091 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: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -512.223168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.223168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.947309 (E_RNA) where: Base-Base interactions energy: -376.319 where: short stacking energy: -129.334 Base-Backbone interact. energy: 0.388 local terms energy: -137.015819 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -501.306890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.306890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.499583 (E_RNA) where: Base-Base interactions energy: -376.777 where: short stacking energy: -135.832 Base-Backbone interact. energy: -0.180 local terms energy: -127.542995 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -457.445673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.445673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.041659 (E_RNA) where: Base-Base interactions energy: -341.217 where: short stacking energy: -124.295 Base-Backbone interact. energy: -0.015 local terms energy: -121.810449 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 5.596 (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: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -614.816069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.816069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.023160 (E_RNA) where: Base-Base interactions energy: -450.013 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.000 local terms energy: -165.010086 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -52.251 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: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -596.149993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.149993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.246077 (E_RNA) where: Base-Base interactions energy: -436.187 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.011 local terms energy: -160.048871 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -47.129 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: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -572.301028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.301028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.686207 (E_RNA) where: Base-Base interactions energy: -432.198 where: short stacking energy: -168.492 Base-Backbone interact. energy: 1.244 local terms energy: -141.732467 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -535.520439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.520439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.679079 (E_RNA) where: Base-Base interactions energy: -391.378 where: short stacking energy: -146.351 Base-Backbone interact. energy: 0.646 local terms energy: -145.947101 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -42.185 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: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -536.609228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.609228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.177214 (E_RNA) where: Base-Base interactions energy: -401.693 where: short stacking energy: -144.570 Base-Backbone interact. energy: 0.921 local terms energy: -139.020852 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.616 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -546.347668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.347668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.652409 (E_RNA) where: Base-Base interactions energy: -409.981 where: short stacking energy: -147.919 Base-Backbone interact. energy: 0.928 local terms energy: -137.599138 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -527.420430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.420430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.615789 (E_RNA) where: Base-Base interactions energy: -399.734 where: short stacking energy: -144.323 Base-Backbone interact. energy: 0.519 local terms energy: -131.339220 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -523.882648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.882648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.020862 (E_RNA) where: Base-Base interactions energy: -385.263 where: short stacking energy: -146.449 Base-Backbone interact. energy: 0.323 local terms energy: -143.081040 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 4.138 (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: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -499.244755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.244755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.054550 (E_RNA) where: Base-Base interactions energy: -367.171 where: short stacking energy: -133.330 Base-Backbone interact. energy: -0.532 local terms energy: -133.350999 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -458.578218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.578218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.669872 (E_RNA) where: Base-Base interactions energy: -343.779 where: short stacking energy: -135.704 Base-Backbone interact. energy: 0.632 local terms energy: -118.523456 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -611.529479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.529479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.688172 (E_RNA) where: Base-Base interactions energy: -447.907 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.013 local terms energy: -163.768484 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -602.774093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.774093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.324764 (E_RNA) where: Base-Base interactions energy: -444.652 where: short stacking energy: -172.938 Base-Backbone interact. energy: -0.000 local terms energy: -159.163094 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -573.782516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.782516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.459690 (E_RNA) where: Base-Base interactions energy: -416.344 where: short stacking energy: -161.316 Base-Backbone interact. energy: 0.664 local terms energy: -158.779723 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -544.803727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.803727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.584390 (E_RNA) where: Base-Base interactions energy: -397.373 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.144 local terms energy: -150.067144 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -39.971 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: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -552.022761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.022761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.696426 (E_RNA) where: Base-Base interactions energy: -412.463 where: short stacking energy: -153.204 Base-Backbone interact. energy: -2.084 local terms energy: -138.149481 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -42.607 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: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -528.445476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.445476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.953044 (E_RNA) where: Base-Base interactions energy: -394.426 where: short stacking energy: -141.982 Base-Backbone interact. energy: 0.543 local terms energy: -137.177386 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -530.422132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.422132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.212553 (E_RNA) where: Base-Base interactions energy: -401.562 where: short stacking energy: -148.386 Base-Backbone interact. energy: -1.245 local terms energy: -133.406162 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -504.857783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.857783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.989151 (E_RNA) where: Base-Base interactions energy: -381.403 where: short stacking energy: -145.994 Base-Backbone interact. energy: 0.559 local terms energy: -127.145409 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -502.387704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.387704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.245549 (E_RNA) where: Base-Base interactions energy: -368.483 where: short stacking energy: -138.975 Base-Backbone interact. energy: -0.445 local terms energy: -135.318060 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -443.827415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.827415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.598409 (E_RNA) where: Base-Base interactions energy: -336.068 where: short stacking energy: -120.717 Base-Backbone interact. energy: 0.162 local terms energy: -114.693113 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 6.771 (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: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -620.071983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.071983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.101161 (E_RNA) where: Base-Base interactions energy: -452.485 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.000 local terms energy: -167.615577 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -51.158 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: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -605.789359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.789359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.324227 (E_RNA) where: Base-Base interactions energy: -437.482 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.014 local terms energy: -168.896739 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -569.721257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.721257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.980043 (E_RNA) where: Base-Base interactions energy: -428.932 where: short stacking energy: -155.598 Base-Backbone interact. energy: 2.047 local terms energy: -143.094768 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -40.286 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: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -561.929043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.929043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.108558 (E_RNA) where: Base-Base interactions energy: -417.598 where: short stacking energy: -151.680 Base-Backbone interact. energy: -1.320 local terms energy: -143.190443 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -40.563 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: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -533.165278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.165278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.879010 (E_RNA) where: Base-Base interactions energy: -396.779 where: short stacking energy: -146.503 Base-Backbone interact. energy: 0.486 local terms energy: -138.585849 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 1.714 (S_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: 181 Temperature: 1.150000 Total energy: -540.608491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.608491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.010418 (E_RNA) where: Base-Base interactions energy: -400.072 where: short stacking energy: -141.633 Base-Backbone interact. energy: 3.859 local terms energy: -145.798293 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -516.380165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.380165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.083078 (E_RNA) where: Base-Base interactions energy: -389.717 where: short stacking energy: -145.928 Base-Backbone interact. energy: 0.897 local terms energy: -130.408009 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -506.915820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.915820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.086619 (E_RNA) where: Base-Base interactions energy: -384.116 where: short stacking energy: -141.098 Base-Backbone interact. energy: -0.073 local terms energy: -125.415743 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -519.702380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.702380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.007278 (E_RNA) where: Base-Base interactions energy: -393.650 where: short stacking energy: -150.142 Base-Backbone interact. energy: -0.871 local terms energy: -128.486566 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -396.309665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.309665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.960471 (E_RNA) where: Base-Base interactions energy: -307.997 where: short stacking energy: -124.744 Base-Backbone interact. energy: -0.649 local terms energy: -99.314930 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 11.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -602.818116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.818116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.920575 (E_RNA) where: Base-Base interactions energy: -446.794 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.364 local terms energy: -155.762052 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -602.558069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.558069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.599670 (E_RNA) where: Base-Base interactions energy: -445.215 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.000 local terms energy: -157.383891 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.400 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: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -569.982319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.982319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.467090 (E_RNA) where: Base-Base interactions energy: -424.395 where: short stacking energy: -161.240 Base-Backbone interact. energy: -1.775 local terms energy: -144.297442 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -569.998632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.998632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.586235 (E_RNA) where: Base-Base interactions energy: -421.467 where: short stacking energy: -157.902 Base-Backbone interact. energy: -1.595 local terms energy: -147.524738 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -543.564294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.564294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.538721 (E_RNA) where: Base-Base interactions energy: -404.085 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.291 local terms energy: -146.591848 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -542.220502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.220502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.060618 (E_RNA) where: Base-Base interactions energy: -400.782 where: short stacking energy: -145.095 Base-Backbone interact. energy: -0.319 local terms energy: -142.599201 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -507.803217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.803217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.492552 (E_RNA) where: Base-Base interactions energy: -371.248 where: short stacking energy: -139.276 Base-Backbone interact. energy: -0.579 local terms energy: -140.665913 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -504.576125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.576125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.381493 (E_RNA) where: Base-Base interactions energy: -374.965 where: short stacking energy: -139.770 Base-Backbone interact. energy: 1.220 local terms energy: -134.673712 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 2.805 (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: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -484.139699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.139699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.746537 (E_RNA) where: Base-Base interactions energy: -362.536 where: short stacking energy: -131.235 Base-Backbone interact. energy: 0.039 local terms energy: -124.249449 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -403.422308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.422308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.994873 (E_RNA) where: Base-Base interactions energy: -301.375 where: short stacking energy: -96.100 Base-Backbone interact. energy: 4.291 local terms energy: -119.910837 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 13.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -600.657036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.657036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.113964 (E_RNA) where: Base-Base interactions energy: -440.520 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.001 local terms energy: -160.593313 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -611.590758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.590758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.966837 (E_RNA) where: Base-Base interactions energy: -446.358 where: short stacking energy: -173.053 Base-Backbone interact. energy: -0.049 local terms energy: -165.560049 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.925 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: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -566.024661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.024661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.220823 (E_RNA) where: Base-Base interactions energy: -432.907 where: short stacking energy: -161.739 Base-Backbone interact. energy: 1.760 local terms energy: -135.073810 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -573.457970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.457970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.619662 (E_RNA) where: Base-Base interactions energy: -428.705 where: short stacking energy: -156.099 Base-Backbone interact. energy: 0.278 local terms energy: -145.192638 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -540.606611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.606611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.326134 (E_RNA) where: Base-Base interactions energy: -410.394 where: short stacking energy: -145.309 Base-Backbone interact. energy: -0.053 local terms energy: -131.879472 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -528.292928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.292928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.517529 (E_RNA) where: Base-Base interactions energy: -391.821 where: short stacking energy: -144.644 Base-Backbone interact. energy: -0.374 local terms energy: -138.322252 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -39.770 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: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -512.228940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.228940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.670390 (E_RNA) where: Base-Base interactions energy: -376.536 where: short stacking energy: -138.494 Base-Backbone interact. energy: -0.451 local terms energy: -135.683125 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -34.938 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: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -520.807638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.807638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.681015 (E_RNA) where: Base-Base interactions energy: -395.234 where: short stacking energy: -148.509 Base-Backbone interact. energy: -0.399 local terms energy: -127.773101 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -497.750535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.750535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.942028 (E_RNA) where: Base-Base interactions energy: -381.300 where: short stacking energy: -135.829 Base-Backbone interact. energy: 1.996 local terms energy: -119.637829 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -36.273 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: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -422.587397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.587397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.368288 (E_RNA) where: Base-Base interactions energy: -311.186 where: short stacking energy: -107.729 Base-Backbone interact. energy: -1.009 local terms energy: -123.173953 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 12.781 (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: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -605.766240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.766240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.944077 (E_RNA) where: Base-Base interactions energy: -446.581 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.014 local terms energy: -159.349143 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -601.898683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.898683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.286879 (E_RNA) where: Base-Base interactions energy: -435.081 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.123 local terms energy: -167.083434 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -51.779 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: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -573.325505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.325505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.587524 (E_RNA) where: Base-Base interactions energy: -430.170 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.780 local terms energy: -142.956383 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -565.424050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.424050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.178539 (E_RNA) where: Base-Base interactions energy: -427.230 where: short stacking energy: -165.674 Base-Backbone interact. energy: 1.693 local terms energy: -140.641322 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -549.663319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.663319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.808976 (E_RNA) where: Base-Base interactions energy: -415.297 where: short stacking energy: -149.178 Base-Backbone interact. energy: 0.081 local terms energy: -135.592791 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -545.925841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.925841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.711558 (E_RNA) where: Base-Base interactions energy: -405.291 where: short stacking energy: -145.324 Base-Backbone interact. energy: -0.002 local terms energy: -141.419134 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -40.612 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: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -520.508154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.508154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.857195 (E_RNA) where: Base-Base interactions energy: -395.905 where: short stacking energy: -147.976 Base-Backbone interact. energy: 1.081 local terms energy: -128.468953 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -498.670296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.670296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.319988 (E_RNA) where: Base-Base interactions energy: -370.308 where: short stacking energy: -141.487 Base-Backbone interact. energy: 0.821 local terms energy: -132.832815 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -432.327770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.327770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.018340 (E_RNA) where: Base-Base interactions energy: -316.554 where: short stacking energy: -120.685 Base-Backbone interact. energy: 0.120 local terms energy: -127.583784 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 11.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -495.788521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.788521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.650608 (E_RNA) where: Base-Base interactions energy: -380.774 where: short stacking energy: -143.347 Base-Backbone interact. energy: 0.640 local terms energy: -117.516804 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -35.158 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: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -605.740262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.740262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.883818 (E_RNA) where: Base-Base interactions energy: -443.275 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.008 local terms energy: -162.600811 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -49.285 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: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -612.455232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.455232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.143650 (E_RNA) where: Base-Base interactions energy: -449.649 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.486 local terms energy: -163.008530 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -569.049672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.049672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.048372 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -157.236 Base-Backbone interact. energy: 0.350 local terms energy: -153.880807 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -561.559913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.559913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.208454 (E_RNA) where: Base-Base interactions energy: -407.636 where: short stacking energy: -149.203 Base-Backbone interact. energy: 3.159 local terms energy: -158.463992 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -544.607424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.607424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.796347 (E_RNA) where: Base-Base interactions energy: -406.847 where: short stacking energy: -143.732 Base-Backbone interact. energy: 0.177 local terms energy: -141.126176 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -40.085 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: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -541.117477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.117477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.754221 (E_RNA) where: Base-Base interactions energy: -404.950 where: short stacking energy: -151.995 Base-Backbone interact. energy: -0.059 local terms energy: -137.910350 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -507.664521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.664521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.195526 (E_RNA) where: Base-Base interactions energy: -387.952 where: short stacking energy: -136.375 Base-Backbone interact. energy: 1.627 local terms energy: -121.871126 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -520.246341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.246341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.107464 (E_RNA) where: Base-Base interactions energy: -388.610 where: short stacking energy: -145.223 Base-Backbone interact. energy: 1.702 local terms energy: -138.199900 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -430.817496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.817496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.338488 (E_RNA) where: Base-Base interactions energy: -324.541 where: short stacking energy: -127.354 Base-Backbone interact. energy: 0.390 local terms energy: -124.187576 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 17.521 (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: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -502.313006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.313006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.373238 (E_RNA) where: Base-Base interactions energy: -373.761 where: short stacking energy: -142.536 Base-Backbone interact. energy: 3.760 local terms energy: -133.372258 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -608.565867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.565867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.657010 (E_RNA) where: Base-Base interactions energy: -443.753 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.041 local terms energy: -164.862510 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -608.105335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.105335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.243190 (E_RNA) where: Base-Base interactions energy: -447.718 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.157 local terms energy: -160.543134 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -572.014616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.014616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.435878 (E_RNA) where: Base-Base interactions energy: -417.123 where: short stacking energy: -152.443 Base-Backbone interact. energy: -0.232 local terms energy: -156.163206 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -567.623856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.623856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.906856 (E_RNA) where: Base-Base interactions energy: -417.689 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.142 local terms energy: -151.264532 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -544.873405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.873405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.542334 (E_RNA) where: Base-Base interactions energy: -402.248 where: short stacking energy: -139.661 Base-Backbone interact. energy: -0.143 local terms energy: -143.533248 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -524.111109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.111109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.560282 (E_RNA) where: Base-Base interactions energy: -389.741 where: short stacking energy: -138.981 Base-Backbone interact. energy: -0.484 local terms energy: -134.402250 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -522.896181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.896181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.380817 (E_RNA) where: Base-Base interactions energy: -406.047 where: short stacking energy: -151.292 Base-Backbone interact. energy: 1.635 local terms energy: -119.969589 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 1.485 (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: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -513.028187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.028187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.789866 (E_RNA) where: Base-Base interactions energy: -388.907 where: short stacking energy: -137.279 Base-Backbone interact. energy: -0.858 local terms energy: -125.024800 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 1.762 (S_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: 186 Temperature: 1.300000 Total energy: -489.069938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.069938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.297321 (E_RNA) where: Base-Base interactions energy: -367.809 where: short stacking energy: -134.356 Base-Backbone interact. energy: -0.317 local terms energy: -128.171242 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -33.332 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: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -445.301628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.301628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.605690 (E_RNA) where: Base-Base interactions energy: -343.146 where: short stacking energy: -119.998 Base-Backbone interact. energy: -0.410 local terms energy: -110.049323 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 8.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -615.679413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.679413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.745627 (E_RNA) where: Base-Base interactions energy: -454.156 where: short stacking energy: -172.782 Base-Backbone interact. energy: -0.239 local terms energy: -161.350516 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -618.583457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.583457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.686579 (E_RNA) where: Base-Base interactions energy: -455.161 where: short stacking energy: -177.241 Base-Backbone interact. energy: -0.240 local terms energy: -164.560706 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -53.330 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -560.643025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.643025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.952516 (E_RNA) where: Base-Base interactions energy: -419.633 where: short stacking energy: -153.713 Base-Backbone interact. energy: 1.037 local terms energy: -142.356483 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -40.705 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: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -549.611589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.611589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.705986 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -147.561 Base-Backbone interact. energy: -0.011 local terms energy: -146.183042 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -548.891622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.891622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.379063 (E_RNA) where: Base-Base interactions energy: -400.998 where: short stacking energy: -146.658 Base-Backbone interact. energy: 1.420 local terms energy: -153.042046 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -541.217676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.217676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.066519 (E_RNA) where: Base-Base interactions energy: -400.966 where: short stacking energy: -146.352 Base-Backbone interact. energy: 0.616 local terms energy: -141.716116 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -504.320251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.320251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.898933 (E_RNA) where: Base-Base interactions energy: -374.995 where: short stacking energy: -138.946 Base-Backbone interact. energy: -0.402 local terms energy: -132.502657 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -522.155469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.155469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.903591 (E_RNA) where: Base-Base interactions energy: -388.185 where: short stacking energy: -143.095 Base-Backbone interact. energy: -0.308 local terms energy: -138.411028 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -502.609537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.609537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.416702 (E_RNA) where: Base-Base interactions energy: -386.153 where: short stacking energy: -143.756 Base-Backbone interact. energy: -0.286 local terms energy: -117.977033 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -39.393 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: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -421.122292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.122292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.535657 (E_RNA) where: Base-Base interactions energy: -330.084 where: short stacking energy: -113.390 Base-Backbone interact. energy: -0.077 local terms energy: -95.374538 where: bonds (distance) C4'-P energy: -10.046 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -607.349820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.349820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.873813 (E_RNA) where: Base-Base interactions energy: -448.772 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.050 local terms energy: -159.052540 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -610.876663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.876663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.128875 (E_RNA) where: Base-Base interactions energy: -443.535 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.003 local terms energy: -167.746719 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -572.301503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.301503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.600614 (E_RNA) where: Base-Base interactions energy: -419.450 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.195 local terms energy: -153.137034 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -546.790835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.790835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.543071 (E_RNA) where: Base-Base interactions energy: -409.706 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.672 local terms energy: -142.248923 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -546.834039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.834039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.939237 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -155.670 Base-Backbone interact. energy: 1.825 local terms energy: -133.202523 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -551.179703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.179703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.727316 (E_RNA) where: Base-Base interactions energy: -424.589 where: short stacking energy: -158.855 Base-Backbone interact. energy: 5.315 local terms energy: -132.454204 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -36.247 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: 188 Temperature: 1.200000 Total energy: -526.521273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.521273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.084402 (E_RNA) where: Base-Base interactions energy: -399.509 where: short stacking energy: -148.175 Base-Backbone interact. energy: 3.715 local terms energy: -131.290219 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -504.763506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.763506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.040229 (E_RNA) where: Base-Base interactions energy: -372.585 where: short stacking energy: -141.159 Base-Backbone interact. energy: -0.030 local terms energy: -132.425229 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -505.923165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.923165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.801993 (E_RNA) where: Base-Base interactions energy: -374.596 where: short stacking energy: -140.289 Base-Backbone interact. energy: 0.610 local terms energy: -134.815950 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -447.712544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.712544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.705512 (E_RNA) where: Base-Base interactions energy: -349.232 where: short stacking energy: -121.024 Base-Backbone interact. energy: -0.213 local terms energy: -99.260522 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -617.687818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.687818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.148918 (E_RNA) where: Base-Base interactions energy: -452.656 where: short stacking energy: -173.911 Base-Backbone interact. energy: -0.002 local terms energy: -165.490528 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -612.253067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.253067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.447167 (E_RNA) where: Base-Base interactions energy: -453.779 where: short stacking energy: -174.086 Base-Backbone interact. energy: -0.001 local terms energy: -158.667115 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -580.071826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.071826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.409799 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -156.785 Base-Backbone interact. energy: -1.071 local terms energy: -159.759232 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -561.011326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.011326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.108179 (E_RNA) where: Base-Base interactions energy: -422.202 where: short stacking energy: -152.950 Base-Backbone interact. energy: -0.082 local terms energy: -139.823984 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -548.080554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.080554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.615577 (E_RNA) where: Base-Base interactions energy: -397.335 where: short stacking energy: -142.229 Base-Backbone interact. energy: 3.486 local terms energy: -154.766506 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -532.902230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.902230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.556859 (E_RNA) where: Base-Base interactions energy: -400.976 where: short stacking energy: -148.217 Base-Backbone interact. energy: 3.266 local terms energy: -135.857113 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -536.838056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.838056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.152977 (E_RNA) where: Base-Base interactions energy: -395.675 where: short stacking energy: -143.605 Base-Backbone interact. energy: -1.403 local terms energy: -143.075621 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 3.315 (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: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -519.692425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.692425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.472003 (E_RNA) where: Base-Base interactions energy: -380.448 where: short stacking energy: -135.008 Base-Backbone interact. energy: 1.541 local terms energy: -141.565484 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -509.812702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.812702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.339982 (E_RNA) where: Base-Base interactions energy: -393.732 where: short stacking energy: -150.378 Base-Backbone interact. energy: 2.134 local terms energy: -119.742591 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -522.407062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.407062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.030254 (E_RNA) where: Base-Base interactions energy: -385.155 where: short stacking energy: -141.693 Base-Backbone interact. energy: 0.227 local terms energy: -138.102042 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -617.120427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.120427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.265860 (E_RNA) where: Base-Base interactions energy: -450.229 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.003 local terms energy: -167.033022 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -52.170 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: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -610.560273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.560273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.836513 (E_RNA) where: Base-Base interactions energy: -438.847 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.044 local terms energy: -171.945360 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -572.966596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.966596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.170095 (E_RNA) where: Base-Base interactions energy: -419.924 where: short stacking energy: -148.811 Base-Backbone interact. energy: 1.320 local terms energy: -154.566647 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -38.806 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: 190 Temperature: 1.050000 Total energy: -567.571169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.571169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.030294 (E_RNA) where: Base-Base interactions energy: -423.611 where: short stacking energy: -160.500 Base-Backbone interact. energy: 1.683 local terms energy: -146.101786 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -42.743 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: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -539.116046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.116046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.502910 (E_RNA) where: Base-Base interactions energy: -401.238 where: short stacking energy: -150.164 Base-Backbone interact. energy: -0.161 local terms energy: -140.104161 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -540.653573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.653573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.088657 (E_RNA) where: Base-Base interactions energy: -397.395 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.374 local terms energy: -144.319362 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -541.972712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.972712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.953380 (E_RNA) where: Base-Base interactions energy: -407.134 where: short stacking energy: -150.904 Base-Backbone interact. energy: 0.644 local terms energy: -136.463626 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -502.222506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.222506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.470235 (E_RNA) where: Base-Base interactions energy: -380.747 where: short stacking energy: -135.877 Base-Backbone interact. energy: 1.490 local terms energy: -125.213152 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -529.787056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.787056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.046222 (E_RNA) where: Base-Base interactions energy: -397.448 where: short stacking energy: -142.904 Base-Backbone interact. energy: -0.450 local terms energy: -132.148078 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -482.111749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.111749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.402706 (E_RNA) where: Base-Base interactions energy: -360.219 where: short stacking energy: -125.474 Base-Backbone interact. energy: -0.430 local terms energy: -123.753574 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -616.067267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.067267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.226765 (E_RNA) where: Base-Base interactions energy: -457.744 where: short stacking energy: -174.935 Base-Backbone interact. energy: -0.002 local terms energy: -158.480844 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -580.227760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.227760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.434606 (E_RNA) where: Base-Base interactions energy: -429.915 where: short stacking energy: -153.940 Base-Backbone interact. energy: -0.127 local terms energy: -150.392902 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -42.300 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: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -601.537004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.537004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.806366 (E_RNA) where: Base-Base interactions energy: -438.934 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.249 local terms energy: -162.622964 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -555.159675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.159675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.524734 (E_RNA) where: Base-Base interactions energy: -413.875 where: short stacking energy: -149.318 Base-Backbone interact. energy: 1.025 local terms energy: -142.674903 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -38.236 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: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -545.975969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.975969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.512031 (E_RNA) where: Base-Base interactions energy: -393.668 where: short stacking energy: -141.605 Base-Backbone interact. energy: -0.296 local terms energy: -152.548079 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -40.643 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: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -535.749571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.749571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.116743 (E_RNA) where: Base-Base interactions energy: -391.335 where: short stacking energy: -143.719 Base-Backbone interact. energy: -0.186 local terms energy: -145.595206 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -527.784733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.784733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.298527 (E_RNA) where: Base-Base interactions energy: -384.043 where: short stacking energy: -142.616 Base-Backbone interact. energy: 0.387 local terms energy: -145.642729 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -540.872752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.872752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.272304 (E_RNA) where: Base-Base interactions energy: -397.977 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.861 local terms energy: -142.434411 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -43.908 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: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -503.725811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.725811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.980368 (E_RNA) where: Base-Base interactions energy: -363.568 where: short stacking energy: -137.057 Base-Backbone interact. energy: 0.112 local terms energy: -143.523761 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -37.641 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: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -473.816088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.816088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.728264 (E_RNA) where: Base-Base interactions energy: -364.371 where: short stacking energy: -133.336 Base-Backbone interact. energy: -0.009 local terms energy: -117.205411 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -614.288685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.288685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.432182 (E_RNA) where: Base-Base interactions energy: -446.074 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.002 local terms energy: -168.472585 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -578.343482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.343482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.769112 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -158.779 Base-Backbone interact. energy: 1.287 local terms energy: -149.581998 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -570.744968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.744968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.837024 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -159.201 Base-Backbone interact. energy: 2.423 local terms energy: -139.137525 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -591.921178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.921178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.198145 (E_RNA) where: Base-Base interactions energy: -437.904 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.241 local terms energy: -154.052527 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -49.484 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: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -562.569243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.569243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.789254 (E_RNA) where: Base-Base interactions energy: -416.409 where: short stacking energy: -156.006 Base-Backbone interact. energy: 3.084 local terms energy: -149.463935 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -37.994 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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -545.196265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.196265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.519379 (E_RNA) where: Base-Base interactions energy: -407.970 where: short stacking energy: -147.272 Base-Backbone interact. energy: 0.746 local terms energy: -138.295246 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -40.361 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: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -548.782415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.782415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.265518 (E_RNA) where: Base-Base interactions energy: -410.597 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.865 local terms energy: -137.803971 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -515.033369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.033369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.896246 (E_RNA) where: Base-Base interactions energy: -383.356 where: short stacking energy: -136.752 Base-Backbone interact. energy: -0.760 local terms energy: -133.780119 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -499.051699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.051699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.071016 (E_RNA) where: Base-Base interactions energy: -374.975 where: short stacking energy: -132.392 Base-Backbone interact. energy: 0.184 local terms energy: -125.279953 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -37.017 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: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -476.022392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.022392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.357324 (E_RNA) where: Base-Base interactions energy: -361.648 where: short stacking energy: -125.580 Base-Backbone interact. energy: 0.511 local terms energy: -116.219911 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -616.812757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.812757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.812757 (E_RNA) where: Base-Base interactions energy: -452.049 where: short stacking energy: -167.357 Base-Backbone interact. energy: -0.000 local terms energy: -165.785003 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -579.998280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.998280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.189334 (E_RNA) where: Base-Base interactions energy: -430.533 where: short stacking energy: -155.172 Base-Backbone interact. energy: 1.277 local terms energy: -150.932726 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -39.502 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: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -584.793342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.793342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.448145 (E_RNA) where: Base-Base interactions energy: -434.313 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.187 local terms energy: -150.947698 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -566.418672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.418672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.849399 (E_RNA) where: Base-Base interactions energy: -420.207 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.278 local terms energy: -146.363901 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -580.865058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.865058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.383133 (E_RNA) where: Base-Base interactions energy: -433.767 where: short stacking energy: -162.853 Base-Backbone interact. energy: -0.134 local terms energy: -147.482779 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -48.381 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: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -548.892575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.892575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.545729 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -154.517 Base-Backbone interact. energy: -0.005 local terms energy: -137.311079 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -547.422039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.422039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.819828 (E_RNA) where: Base-Base interactions energy: -411.266 where: short stacking energy: -154.230 Base-Backbone interact. energy: 2.630 local terms energy: -139.182895 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -506.223541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.223541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.357896 (E_RNA) where: Base-Base interactions energy: -386.413 where: short stacking energy: -140.250 Base-Backbone interact. energy: 3.729 local terms energy: -124.674211 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -481.863727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.863727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.122721 (E_RNA) where: Base-Base interactions energy: -373.876 where: short stacking energy: -143.913 Base-Backbone interact. energy: -0.152 local terms energy: -112.095023 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -475.997995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.997995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.585074 (E_RNA) where: Base-Base interactions energy: -363.838 where: short stacking energy: -139.857 Base-Backbone interact. energy: -0.172 local terms energy: -116.575172 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -604.796306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.796306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.227975 (E_RNA) where: Base-Base interactions energy: -441.232 where: short stacking energy: -174.219 Base-Backbone interact. energy: -0.042 local terms energy: -164.899272 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -582.756980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.756980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.026411 (E_RNA) where: Base-Base interactions energy: -435.614 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.527 local terms energy: -146.885147 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -572.914446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.914446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.267679 (E_RNA) where: Base-Base interactions energy: -435.689 where: short stacking energy: -154.197 Base-Backbone interact. energy: 3.014 local terms energy: -140.592673 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -39.126 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: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -547.713838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.713838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.621549 (E_RNA) where: Base-Base interactions energy: -401.466 where: short stacking energy: -148.032 Base-Backbone interact. energy: -0.984 local terms energy: -147.171364 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 1.908 (S_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: 194 Temperature: 1.100000 Total energy: -571.513519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.513519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.435262 (E_RNA) where: Base-Base interactions energy: -430.582 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.002 local terms energy: -141.851131 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -558.138645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.138645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.671039 (E_RNA) where: Base-Base interactions energy: -413.859 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.244 local terms energy: -144.567941 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -47.646 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: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -538.548920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.548920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.721355 (E_RNA) where: Base-Base interactions energy: -412.946 where: short stacking energy: -153.700 Base-Backbone interact. energy: 4.006 local terms energy: -129.781573 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -39.871 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: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -512.375730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.375730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.195651 (E_RNA) where: Base-Base interactions energy: -380.691 where: short stacking energy: -144.514 Base-Backbone interact. energy: 2.276 local terms energy: -139.780704 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 5.820 (S_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: 194 Temperature: 1.300000 Total energy: -494.819646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.819646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.871401 (E_RNA) where: Base-Base interactions energy: -374.557 where: short stacking energy: -142.160 Base-Backbone interact. energy: -0.248 local terms energy: -123.066792 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -482.804434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.804434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.640053 (E_RNA) where: Base-Base interactions energy: -359.485 where: short stacking energy: -139.271 Base-Backbone interact. energy: -0.946 local terms energy: -124.209252 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -613.683521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.683521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.911107 (E_RNA) where: Base-Base interactions energy: -453.019 where: short stacking energy: -174.004 Base-Backbone interact. energy: -0.004 local terms energy: -162.186024 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -578.535737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.535737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.738084 (E_RNA) where: Base-Base interactions energy: -426.798 where: short stacking energy: -153.623 Base-Backbone interact. energy: 0.774 local terms energy: -152.714126 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -579.605678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.605678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.729863 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.670 local terms energy: -147.832212 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -39.920 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: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -584.611100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.611100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.924940 (E_RNA) where: Base-Base interactions energy: -428.629 where: short stacking energy: -162.176 Base-Backbone interact. energy: 0.625 local terms energy: -156.920499 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -46.424 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: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -557.631630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.631630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.454413 (E_RNA) where: Base-Base interactions energy: -416.142 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.519 local terms energy: -141.793294 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -40.957 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: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -539.468887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.468887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.995971 (E_RNA) where: Base-Base interactions energy: -408.132 where: short stacking energy: -153.571 Base-Backbone interact. energy: 2.235 local terms energy: -134.099019 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -553.861685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.861685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.336813 (E_RNA) where: Base-Base interactions energy: -425.455 where: short stacking energy: -153.795 Base-Backbone interact. energy: -0.042 local terms energy: -128.839709 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -497.585090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.585090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.589437 (E_RNA) where: Base-Base interactions energy: -359.963 where: short stacking energy: -131.922 Base-Backbone interact. energy: 1.690 local terms energy: -140.610923 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -485.158623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.158623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.654195 (E_RNA) where: Base-Base interactions energy: -362.202 where: short stacking energy: -129.887 Base-Backbone interact. energy: 0.473 local terms energy: -128.925268 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -485.701463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.701463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.059163 (E_RNA) where: Base-Base interactions energy: -372.160 where: short stacking energy: -134.218 Base-Backbone interact. energy: -0.062 local terms energy: -118.837946 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -609.290607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.290607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.388267 (E_RNA) where: Base-Base interactions energy: -442.290 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.010 local terms energy: -167.262106 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -576.243456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.243456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.370427 (E_RNA) where: Base-Base interactions energy: -431.096 where: short stacking energy: -158.818 Base-Backbone interact. energy: 0.596 local terms energy: -145.871105 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -571.960346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.960346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.811643 (E_RNA) where: Base-Base interactions energy: -431.493 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.946 local terms energy: -140.372095 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -586.015210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.015210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.719793 (E_RNA) where: Base-Base interactions energy: -428.567 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.041 local terms energy: -158.111661 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -564.321434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.321434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.705646 (E_RNA) where: Base-Base interactions energy: -412.984 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.168 local terms energy: -151.679280 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -550.916166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.916166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.341389 (E_RNA) where: Base-Base interactions energy: -413.073 where: short stacking energy: -144.899 Base-Backbone interact. energy: -0.518 local terms energy: -137.750266 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -538.453292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.453292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.889182 (E_RNA) where: Base-Base interactions energy: -413.595 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.337 local terms energy: -124.957042 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -496.804134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.804134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.669656 (E_RNA) where: Base-Base interactions energy: -364.875 where: short stacking energy: -139.803 Base-Backbone interact. energy: 1.404 local terms energy: -135.404239 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -511.064758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.064758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.516190 (E_RNA) where: Base-Base interactions energy: -382.560 where: short stacking energy: -143.489 Base-Backbone interact. energy: -0.130 local terms energy: -129.825928 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -463.885008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.885008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.933358 (E_RNA) where: Base-Base interactions energy: -344.799 where: short stacking energy: -133.341 Base-Backbone interact. energy: 2.909 local terms energy: -129.043762 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 7.048 (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: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -624.074118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.074118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.195950 (E_RNA) where: Base-Base interactions energy: -452.498 where: short stacking energy: -174.122 Base-Backbone interact. energy: -0.008 local terms energy: -171.690487 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -50.450 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: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -578.803774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.803774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.944614 (E_RNA) where: Base-Base interactions energy: -426.836 where: short stacking energy: -156.189 Base-Backbone interact. energy: 0.156 local terms energy: -152.264629 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -41.270 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: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -569.286916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.286916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.921817 (E_RNA) where: Base-Base interactions energy: -419.649 where: short stacking energy: -153.451 Base-Backbone interact. energy: -0.917 local terms energy: -149.356277 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -40.197 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: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -590.920290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.920290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.147158 (E_RNA) where: Base-Base interactions energy: -443.246 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.158 local terms energy: -147.742755 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -48.795 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: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -553.288279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.288279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.697662 (E_RNA) where: Base-Base interactions energy: -404.761 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.499 local terms energy: -148.437504 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -42.613 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: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -555.938904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.938904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.335707 (E_RNA) where: Base-Base interactions energy: -423.964 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.581 local terms energy: -132.479371 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -522.028002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.028002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.182992 (E_RNA) where: Base-Base interactions energy: -389.638 where: short stacking energy: -144.383 Base-Backbone interact. energy: -0.166 local terms energy: -134.379039 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -512.831520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.831520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.543191 (E_RNA) where: Base-Base interactions energy: -395.840 where: short stacking energy: -140.043 Base-Backbone interact. energy: 1.013 local terms energy: -121.570774 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -485.216875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.216875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.046790 (E_RNA) where: Base-Base interactions energy: -364.022 where: short stacking energy: -136.459 Base-Backbone interact. energy: 0.063 local terms energy: -123.088045 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -483.255935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.255935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.915825 (E_RNA) where: Base-Base interactions energy: -366.114 where: short stacking energy: -132.147 Base-Backbone interact. energy: 2.254 local terms energy: -124.056172 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 4.660 (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: 198 Temperature: 0.900000 Total energy: -609.234887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.234887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.288291 (E_RNA) where: Base-Base interactions energy: -442.976 where: short stacking energy: -172.995 Base-Backbone interact. energy: -0.005 local terms energy: -166.307236 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.767 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: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -581.071693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.071693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.421013 (E_RNA) where: Base-Base interactions energy: -431.226 where: short stacking energy: -158.099 Base-Backbone interact. energy: 0.062 local terms energy: -150.256871 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -39.912 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: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -606.326261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.326261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.417056 (E_RNA) where: Base-Base interactions energy: -449.213 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.001 local terms energy: -157.202811 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -555.855231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.855231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.629802 (E_RNA) where: Base-Base interactions energy: -410.273 where: short stacking energy: -155.543 Base-Backbone interact. energy: 0.695 local terms energy: -148.143368 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -543.686810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.686810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.484960 (E_RNA) where: Base-Base interactions energy: -402.095 where: short stacking energy: -147.860 Base-Backbone interact. energy: 0.581 local terms energy: -143.639685 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -557.863476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.863476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.964229 (E_RNA) where: Base-Base interactions energy: -401.912 where: short stacking energy: -146.139 Base-Backbone interact. energy: -0.789 local terms energy: -155.263613 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -39.118 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: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -529.200760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.200760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.706479 (E_RNA) where: Base-Base interactions energy: -387.413 where: short stacking energy: -142.142 Base-Backbone interact. energy: -0.022 local terms energy: -143.271947 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: 1.506 (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: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -534.251570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.251570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.288513 (E_RNA) where: Base-Base interactions energy: -395.343 where: short stacking energy: -148.746 Base-Backbone interact. energy: -0.194 local terms energy: -140.751407 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 2.037 (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: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -487.709569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.709569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.801048 (E_RNA) where: Base-Base interactions energy: -366.030 where: short stacking energy: -127.811 Base-Backbone interact. energy: -0.054 local terms energy: -123.717533 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -33.790 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: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -481.494338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.494338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.243087 (E_RNA) where: Base-Base interactions energy: -360.662 where: short stacking energy: -141.259 Base-Backbone interact. energy: -0.043 local terms energy: -125.777708 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -613.454638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.454638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.539987 (E_RNA) where: Base-Base interactions energy: -451.030 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.000 local terms energy: -162.509564 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -51.604 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: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -596.048360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.048360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.262323 (E_RNA) where: Base-Base interactions energy: -440.471 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.001 local terms energy: -155.789457 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -49.651 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: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -571.234296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.234296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.515552 (E_RNA) where: Base-Base interactions energy: -416.874 where: short stacking energy: -156.487 Base-Backbone interact. energy: 0.757 local terms energy: -156.398287 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -557.656339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.656339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.551449 (E_RNA) where: Base-Base interactions energy: -407.164 where: short stacking energy: -149.861 Base-Backbone interact. energy: 0.155 local terms energy: -151.863920 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -548.535120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.535120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.652907 (E_RNA) where: Base-Base interactions energy: -415.548 where: short stacking energy: -149.057 Base-Backbone interact. energy: -0.487 local terms energy: -133.617890 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -40.642 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: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -535.685794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.685794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.458033 (E_RNA) where: Base-Base interactions energy: -400.290 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.003 local terms energy: -137.165125 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -533.567965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.567965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.953557 (E_RNA) where: Base-Base interactions energy: -391.107 where: short stacking energy: -144.228 Base-Backbone interact. energy: -0.313 local terms energy: -142.533522 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -512.678784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.678784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.457455 (E_RNA) where: Base-Base interactions energy: -382.862 where: short stacking energy: -139.514 Base-Backbone interact. energy: -0.714 local terms energy: -131.881165 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -39.576 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: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -491.567091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.567091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.027964 (E_RNA) where: Base-Base interactions energy: -370.115 where: short stacking energy: -134.190 Base-Backbone interact. energy: -0.297 local terms energy: -122.616301 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -36.981 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: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -479.681953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.681953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.208906 (E_RNA) where: Base-Base interactions energy: -364.576 where: short stacking energy: -137.500 Base-Backbone interact. energy: -1.282 local terms energy: -121.254314 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -610.243770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.243770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.847208 (E_RNA) where: Base-Base interactions energy: -450.394 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.003 local terms energy: -160.450576 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -51.223 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: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -607.269933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.269933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.621992 (E_RNA) where: Base-Base interactions energy: -438.197 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.160 local terms energy: -169.265222 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -579.419313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.419313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.090852 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -157.687 Base-Backbone interact. energy: 1.720 local terms energy: -151.972749 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -38.965 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: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -569.565034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.565034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.832016 (E_RNA) where: Base-Base interactions energy: -421.237 where: short stacking energy: -153.553 Base-Backbone interact. energy: -1.358 local terms energy: -147.237511 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -39.985 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: 200 Temperature: 1.100000 Total energy: -564.259273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.259273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.695145 (E_RNA) where: Base-Base interactions energy: -412.803 where: short stacking energy: -149.954 Base-Backbone interact. energy: -0.597 local terms energy: -151.295110 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -41.616 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: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -537.315695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.315695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.855425 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -147.728 Base-Backbone interact. energy: -0.050 local terms energy: -133.980852 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -536.937704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.937704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.596651 (E_RNA) where: Base-Base interactions energy: -403.329 where: short stacking energy: -150.419 Base-Backbone interact. energy: 1.315 local terms energy: -135.582551 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -522.701942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.701942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.216966 (E_RNA) where: Base-Base interactions energy: -392.203 where: short stacking energy: -149.904 Base-Backbone interact. energy: -0.059 local terms energy: -131.954356 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -507.695166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.695166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.645055 (E_RNA) where: Base-Base interactions energy: -382.851 where: short stacking energy: -146.193 Base-Backbone interact. energy: 0.503 local terms energy: -130.296622 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -480.406571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.406571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.290078 (E_RNA) where: Base-Base interactions energy: -360.809 where: short stacking energy: -134.327 Base-Backbone interact. energy: -0.200 local terms energy: -123.281384 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 3.884 (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: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -607.126938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.126938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.320338 (E_RNA) where: Base-Base interactions energy: -443.600 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.249 local terms energy: -163.471298 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -48.958 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: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -612.907252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.907252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.207314 (E_RNA) where: Base-Base interactions energy: -452.210 where: short stacking energy: -173.246 Base-Backbone interact. energy: -0.097 local terms energy: -160.900528 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -573.915191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.915191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.442618 (E_RNA) where: Base-Base interactions energy: -418.920 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.347 local terms energy: -155.176011 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -572.367607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.367607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.675738 (E_RNA) where: Base-Base interactions energy: -426.344 where: short stacking energy: -154.749 Base-Backbone interact. energy: 0.462 local terms energy: -146.793727 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -562.152427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.152427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.654941 (E_RNA) where: Base-Base interactions energy: -421.398 where: short stacking energy: -155.123 Base-Backbone interact. energy: 1.033 local terms energy: -142.290227 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -44.116 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: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -548.278415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.278415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.565565 (E_RNA) where: Base-Base interactions energy: -408.790 where: short stacking energy: -151.116 Base-Backbone interact. energy: 0.390 local terms energy: -144.165407 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -38.978 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: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -532.237358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.237358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.018825 (E_RNA) where: Base-Base interactions energy: -398.908 where: short stacking energy: -147.552 Base-Backbone interact. energy: -0.183 local terms energy: -133.928077 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -505.560235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.560235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.577449 (E_RNA) where: Base-Base interactions energy: -387.022 where: short stacking energy: -146.311 Base-Backbone interact. energy: 1.054 local terms energy: -125.609195 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -504.107621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.107621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.788015 (E_RNA) where: Base-Base interactions energy: -379.809 where: short stacking energy: -146.757 Base-Backbone interact. energy: 1.247 local terms energy: -126.225998 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -489.085216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.085216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.309617 (E_RNA) where: Base-Base interactions energy: -369.373 where: short stacking energy: -142.248 Base-Backbone interact. energy: 0.214 local terms energy: -122.151204 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 2.224 (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: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -613.499656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.499656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.513057 (E_RNA) where: Base-Base interactions energy: -445.032 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.506 local terms energy: -167.974561 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -51.865 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: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -605.219117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.219117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.436088 (E_RNA) where: Base-Base interactions energy: -443.203 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.001 local terms energy: -162.232605 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -573.030720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.030720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.778430 (E_RNA) where: Base-Base interactions energy: -429.415 where: short stacking energy: -154.920 Base-Backbone interact. energy: 2.291 local terms energy: -146.654584 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -569.322854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.322854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.913544 (E_RNA) where: Base-Base interactions energy: -416.405 where: short stacking energy: -152.077 Base-Backbone interact. energy: 2.145 local terms energy: -155.653875 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -539.226993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.226993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.252057 (E_RNA) where: Base-Base interactions energy: -398.817 where: short stacking energy: -148.194 Base-Backbone interact. energy: -0.699 local terms energy: -142.736161 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -40.155 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: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -547.969319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.969319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.617553 (E_RNA) where: Base-Base interactions energy: -411.673 where: short stacking energy: -153.284 Base-Backbone interact. energy: 0.660 local terms energy: -137.604524 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -40.557 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: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -523.888356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.888356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.179489 (E_RNA) where: Base-Base interactions energy: -386.219 where: short stacking energy: -142.538 Base-Backbone interact. energy: 0.130 local terms energy: -139.090838 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -517.445218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.445218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.205690 (E_RNA) where: Base-Base interactions energy: -376.615 where: short stacking energy: -135.216 Base-Backbone interact. energy: 2.634 local terms energy: -145.225295 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -492.827089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.827089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.114806 (E_RNA) where: Base-Base interactions energy: -375.786 where: short stacking energy: -140.854 Base-Backbone interact. energy: 1.312 local terms energy: -119.640567 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -479.982531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.982531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.732713 (E_RNA) where: Base-Base interactions energy: -360.241 where: short stacking energy: -129.330 Base-Backbone interact. energy: -0.004 local terms energy: -122.487138 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -610.335374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.335374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.508036 (E_RNA) where: Base-Base interactions energy: -452.125 where: short stacking energy: -172.832 Base-Backbone interact. energy: 0.329 local terms energy: -158.711830 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -49.062 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: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -607.803431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.803431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.013978 (E_RNA) where: Base-Base interactions energy: -445.921 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.000 local terms energy: -162.092452 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -568.979590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.979590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.644246 (E_RNA) where: Base-Base interactions energy: -428.322 where: short stacking energy: -158.887 Base-Backbone interact. energy: 1.734 local terms energy: -143.057094 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -38.541 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: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -567.981418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.981418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.397126 (E_RNA) where: Base-Base interactions energy: -427.357 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.328 local terms energy: -140.712323 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -550.800740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.800740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.209504 (E_RNA) where: Base-Base interactions energy: -410.250 where: short stacking energy: -158.220 Base-Backbone interact. energy: 1.126 local terms energy: -142.085048 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -39.401 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: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -535.134125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.134125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.670651 (E_RNA) where: Base-Base interactions energy: -402.229 where: short stacking energy: -147.829 Base-Backbone interact. energy: 0.342 local terms energy: -134.782986 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -510.811371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.811371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.779714 (E_RNA) where: Base-Base interactions energy: -393.899 where: short stacking energy: -148.609 Base-Backbone interact. energy: 2.874 local terms energy: -121.754651 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -505.114940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.114940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.148554 (E_RNA) where: Base-Base interactions energy: -380.267 where: short stacking energy: -133.622 Base-Backbone interact. energy: 3.315 local terms energy: -129.195749 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -35.639 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: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -506.895219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.895219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.946265 (E_RNA) where: Base-Base interactions energy: -380.452 where: short stacking energy: -138.074 Base-Backbone interact. energy: -0.313 local terms energy: -128.180650 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -473.596866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.596866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.756244 (E_RNA) where: Base-Base interactions energy: -350.760 where: short stacking energy: -132.947 Base-Backbone interact. energy: -0.355 local terms energy: -127.641500 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -621.203366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.203366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.293650 (E_RNA) where: Base-Base interactions energy: -454.153 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.004 local terms energy: -167.136339 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -50.959 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: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -604.915673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.915673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.966331 (E_RNA) where: Base-Base interactions energy: -440.143 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.216 local terms energy: -164.607580 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -571.373740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.373740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.610390 (E_RNA) where: Base-Base interactions energy: -432.555 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.381 local terms energy: -138.673883 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -41.618 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: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -564.418979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.418979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.886800 (E_RNA) where: Base-Base interactions energy: -433.196 where: short stacking energy: -158.947 Base-Backbone interact. energy: 0.618 local terms energy: -132.309084 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -37.020 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: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -546.961816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.961816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.390829 (E_RNA) where: Base-Base interactions energy: -418.200 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.437 local terms energy: -128.754078 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -40.876 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: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -561.094751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.094751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.328001 (E_RNA) where: Base-Base interactions energy: -418.080 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.269 local terms energy: -142.978889 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -42.716 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: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -520.197071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.197071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.634726 (E_RNA) where: Base-Base interactions energy: -395.512 where: short stacking energy: -144.063 Base-Backbone interact. energy: -0.049 local terms energy: -126.074221 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -502.391960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.391960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.545087 (E_RNA) where: Base-Base interactions energy: -378.979 where: short stacking energy: -143.796 Base-Backbone interact. energy: -0.082 local terms energy: -126.483750 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -522.921623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.921623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.799186 (E_RNA) where: Base-Base interactions energy: -405.358 where: short stacking energy: -156.422 Base-Backbone interact. energy: 0.247 local terms energy: -118.687866 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -470.043575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.043575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.272859 (E_RNA) where: Base-Base interactions energy: -349.088 where: short stacking energy: -130.009 Base-Backbone interact. energy: -0.034 local terms energy: -122.150606 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -614.342384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.342384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.542648 (E_RNA) where: Base-Base interactions energy: -446.605 where: short stacking energy: -174.373 Base-Backbone interact. energy: -0.083 local terms energy: -167.855145 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -606.512426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.512426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.643795 (E_RNA) where: Base-Base interactions energy: -445.289 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.156 local terms energy: -161.198895 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -569.360233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.360233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.827583 (E_RNA) where: Base-Base interactions energy: -417.687 where: short stacking energy: -157.644 Base-Backbone interact. energy: -1.395 local terms energy: -150.745589 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -40.870 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: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -566.930874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.930874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.754117 (E_RNA) where: Base-Base interactions energy: -423.598 where: short stacking energy: -153.539 Base-Backbone interact. energy: 0.170 local terms energy: -144.926407 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -564.799387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.799387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.271448 (E_RNA) where: Base-Base interactions energy: -424.746 where: short stacking energy: -162.860 Base-Backbone interact. energy: 0.070 local terms energy: -140.594751 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -41.961 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: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -548.075660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.075660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.593327 (E_RNA) where: Base-Base interactions energy: -407.514 where: short stacking energy: -156.272 Base-Backbone interact. energy: 0.814 local terms energy: -141.892914 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -527.221067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.221067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.223479 (E_RNA) where: Base-Base interactions energy: -388.284 where: short stacking energy: -139.841 Base-Backbone interact. energy: -1.839 local terms energy: -139.100103 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -528.987999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.987999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.861739 (E_RNA) where: Base-Base interactions energy: -387.959 where: short stacking energy: -143.251 Base-Backbone interact. energy: -0.490 local terms energy: -141.412870 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -487.857865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.857865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.047493 (E_RNA) where: Base-Base interactions energy: -363.581 where: short stacking energy: -126.809 Base-Backbone interact. energy: 0.628 local terms energy: -126.095090 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -487.009653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.009653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.967941 (E_RNA) where: Base-Base interactions energy: -370.142 where: short stacking energy: -131.860 Base-Backbone interact. energy: -0.193 local terms energy: -117.632608 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -618.546083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.546083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.962308 (E_RNA) where: Base-Base interactions energy: -454.262 where: short stacking energy: -177.319 Base-Backbone interact. energy: 3.480 local terms energy: -168.179984 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -609.656898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.656898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.113677 (E_RNA) where: Base-Base interactions energy: -448.482 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.122 local terms energy: -161.510060 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -580.847045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.847045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.979854 (E_RNA) where: Base-Base interactions energy: -435.850 where: short stacking energy: -157.641 Base-Backbone interact. energy: 2.632 local terms energy: -147.761897 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -561.458162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.458162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.888126 (E_RNA) where: Base-Base interactions energy: -419.298 where: short stacking energy: -156.744 Base-Backbone interact. energy: 1.257 local terms energy: -143.846422 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -37.445 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: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -553.323208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.323208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.026979 (E_RNA) where: Base-Base interactions energy: -404.708 where: short stacking energy: -152.505 Base-Backbone interact. energy: 0.178 local terms energy: -149.497427 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -39.594 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: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -557.078218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.078218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.647483 (E_RNA) where: Base-Base interactions energy: -422.189 where: short stacking energy: -158.681 Base-Backbone interact. energy: 1.574 local terms energy: -137.032682 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -42.128 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: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -534.215205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.215205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.555448 (E_RNA) where: Base-Base interactions energy: -391.756 where: short stacking energy: -144.008 Base-Backbone interact. energy: -0.275 local terms energy: -143.525149 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -506.158190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.158190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.217790 (E_RNA) where: Base-Base interactions energy: -366.368 where: short stacking energy: -135.219 Base-Backbone interact. energy: 4.410 local terms energy: -146.259498 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -498.387718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.387718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.350043 (E_RNA) where: Base-Base interactions energy: -377.945 where: short stacking energy: -140.211 Base-Backbone interact. energy: 3.229 local terms energy: -125.634413 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -485.242731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.242731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.279153 (E_RNA) where: Base-Base interactions energy: -359.127 where: short stacking energy: -131.805 Base-Backbone interact. energy: -0.482 local terms energy: -129.670750 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -626.009385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.009385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.094677 (E_RNA) where: Base-Base interactions energy: -447.329 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.010 local terms energy: -178.754854 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -49.990 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: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -609.626294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.626294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.739914 (E_RNA) where: Base-Base interactions energy: -449.444 where: short stacking energy: -173.620 Base-Backbone interact. energy: -0.042 local terms energy: -161.190441 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -582.211492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.211492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.843306 (E_RNA) where: Base-Base interactions energy: -426.983 where: short stacking energy: -157.536 Base-Backbone interact. energy: 1.712 local terms energy: -157.571716 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -553.777421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.777421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.348878 (E_RNA) where: Base-Base interactions energy: -412.465 where: short stacking energy: -146.912 Base-Backbone interact. energy: -1.717 local terms energy: -140.167725 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -38.772 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: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -558.279657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.279657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.487475 (E_RNA) where: Base-Base interactions energy: -417.956 where: short stacking energy: -148.973 Base-Backbone interact. energy: 0.231 local terms energy: -141.389119 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -546.414449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.414449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.006100 (E_RNA) where: Base-Base interactions energy: -406.729 where: short stacking energy: -152.475 Base-Backbone interact. energy: -0.016 local terms energy: -140.260872 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -41.554 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: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -540.331908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.331908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.500638 (E_RNA) where: Base-Base interactions energy: -399.684 where: short stacking energy: -148.215 Base-Backbone interact. energy: 2.727 local terms energy: -144.544131 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -524.574228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.574228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.713315 (E_RNA) where: Base-Base interactions energy: -395.940 where: short stacking energy: -142.988 Base-Backbone interact. energy: 1.359 local terms energy: -132.132916 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -41.532 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: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -488.834255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.834255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.323422 (E_RNA) where: Base-Base interactions energy: -377.948 where: short stacking energy: -138.740 Base-Backbone interact. energy: -0.438 local terms energy: -115.937940 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -484.113972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.113972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.728048 (E_RNA) where: Base-Base interactions energy: -357.895 where: short stacking energy: -135.025 Base-Backbone interact. energy: 4.749 local terms energy: -136.582699 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -613.301800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.301800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.475660 (E_RNA) where: Base-Base interactions energy: -440.932 where: short stacking energy: -174.839 Base-Backbone interact. energy: -0.239 local terms energy: -172.305306 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -52.628 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: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -614.390432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.390432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.636831 (E_RNA) where: Base-Base interactions energy: -445.073 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.003 local terms energy: -169.561044 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -51.303 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: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -571.696647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.696647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.999730 (E_RNA) where: Base-Base interactions energy: -428.610 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.384 local terms energy: -143.005428 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -41.858 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: 208 Temperature: 1.050000 Total energy: -557.869138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.869138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.613877 (E_RNA) where: Base-Base interactions energy: -411.531 where: short stacking energy: -147.260 Base-Backbone interact. energy: -0.987 local terms energy: -146.096080 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -556.848854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.848854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.249390 (E_RNA) where: Base-Base interactions energy: -415.542 where: short stacking energy: -153.443 Base-Backbone interact. energy: -0.213 local terms energy: -141.565003 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -547.871960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.871960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.361574 (E_RNA) where: Base-Base interactions energy: -416.330 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.884 local terms energy: -131.147909 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -38.708 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: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -536.623749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.623749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.480800 (E_RNA) where: Base-Base interactions energy: -398.684 where: short stacking energy: -144.589 Base-Backbone interact. energy: -3.340 local terms energy: -137.457290 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -42.468 Dist. restrs. and SS energy: 2.857 (S_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: 208 Temperature: 1.250000 Total energy: -532.625130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.625130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.461401 (E_RNA) where: Base-Base interactions energy: -398.213 where: short stacking energy: -150.286 Base-Backbone interact. energy: 1.715 local terms energy: -142.962813 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -511.931479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.931479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.156622 (E_RNA) where: Base-Base interactions energy: -378.348 where: short stacking energy: -143.847 Base-Backbone interact. energy: -0.592 local terms energy: -134.216828 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -37.254 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: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -487.111638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.111638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.735355 (E_RNA) where: Base-Base interactions energy: -364.801 where: short stacking energy: -131.698 Base-Backbone interact. energy: 0.641 local terms energy: -125.575744 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -622.690582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.690582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.129287 (E_RNA) where: Base-Base interactions energy: -454.501 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.001 local terms energy: -168.627695 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.556 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: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -608.132795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.132795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.332421 (E_RNA) where: Base-Base interactions energy: -447.644 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.001 local terms energy: -160.688376 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -579.374480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.374480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.015568 (E_RNA) where: Base-Base interactions energy: -431.263 where: short stacking energy: -161.485 Base-Backbone interact. energy: -1.833 local terms energy: -146.920159 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -562.113644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.113644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.979248 (E_RNA) where: Base-Base interactions energy: -423.592 where: short stacking energy: -160.158 Base-Backbone interact. energy: 1.265 local terms energy: -140.651539 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -548.335366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.335366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.792533 (E_RNA) where: Base-Base interactions energy: -419.633 where: short stacking energy: -151.165 Base-Backbone interact. energy: 0.803 local terms energy: -129.962453 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -544.709159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.709159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.769207 (E_RNA) where: Base-Base interactions energy: -407.797 where: short stacking energy: -158.638 Base-Backbone interact. energy: -2.167 local terms energy: -135.852023 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -532.813889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.813889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.678024 (E_RNA) where: Base-Base interactions energy: -398.083 where: short stacking energy: -144.045 Base-Backbone interact. energy: -0.377 local terms energy: -135.218383 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -501.686808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.686808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.649433 (E_RNA) where: Base-Base interactions energy: -368.814 where: short stacking energy: -136.513 Base-Backbone interact. energy: 0.760 local terms energy: -134.595502 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -519.206002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.206002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.919024 (E_RNA) where: Base-Base interactions energy: -395.198 where: short stacking energy: -140.684 Base-Backbone interact. energy: -0.573 local terms energy: -125.147440 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -36.073 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: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -476.662081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.662081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.355147 (E_RNA) where: Base-Base interactions energy: -363.647 where: short stacking energy: -130.537 Base-Backbone interact. energy: 2.042 local terms energy: -116.750052 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -612.345639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.345639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.540260 (E_RNA) where: Base-Base interactions energy: -444.046 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.001 local terms energy: -168.494150 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -50.914 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: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -606.974519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.974519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.146301 (E_RNA) where: Base-Base interactions energy: -446.047 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.002 local terms energy: -161.097230 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -51.932 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: 210 Temperature: 1.000000 Total energy: -571.972247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.972247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.369941 (E_RNA) where: Base-Base interactions energy: -421.789 where: short stacking energy: -157.492 Base-Backbone interact. energy: 1.349 local terms energy: -151.930293 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -551.025230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.025230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.260282 (E_RNA) where: Base-Base interactions energy: -411.959 where: short stacking energy: -147.603 Base-Backbone interact. energy: -0.025 local terms energy: -143.914067 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.638 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -555.967302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.967302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.227780 (E_RNA) where: Base-Base interactions energy: -412.231 where: short stacking energy: -153.190 Base-Backbone interact. energy: 1.269 local terms energy: -145.266507 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -40.174 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: 210 Temperature: 1.150000 Total energy: -537.185700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.185700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.465042 (E_RNA) where: Base-Base interactions energy: -399.905 where: short stacking energy: -146.234 Base-Backbone interact. energy: -0.825 local terms energy: -137.735397 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -40.628 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: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -537.457913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.457913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.914426 (E_RNA) where: Base-Base interactions energy: -405.044 where: short stacking energy: -145.284 Base-Backbone interact. energy: -0.179 local terms energy: -132.691742 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -503.934409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.934409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.375823 (E_RNA) where: Base-Base interactions energy: -374.420 where: short stacking energy: -136.325 Base-Backbone interact. energy: -0.384 local terms energy: -131.572082 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -34.245 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: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -487.611042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.611042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.338680 (E_RNA) where: Base-Base interactions energy: -360.181 where: short stacking energy: -134.534 Base-Backbone interact. energy: -0.592 local terms energy: -133.565221 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 6.728 (S_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: 210 Temperature: 1.350000 Total energy: -515.724750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.724750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.344455 (E_RNA) where: Base-Base interactions energy: -398.114 where: short stacking energy: -143.984 Base-Backbone interact. energy: -0.302 local terms energy: -117.928377 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -617.520508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.520508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.717178 (E_RNA) where: Base-Base interactions energy: -452.847 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.002 local terms energy: -164.868281 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -52.476 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: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -604.860170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.860170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.956026 (E_RNA) where: Base-Base interactions energy: -446.608 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.281 local terms energy: -158.066466 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -48.709 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: 211 Temperature: 1.000000 Total energy: -581.894528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.894528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.360489 (E_RNA) where: Base-Base interactions energy: -430.870 where: short stacking energy: -163.869 Base-Backbone interact. energy: 0.280 local terms energy: -151.770615 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -566.116185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.116185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.440063 (E_RNA) where: Base-Base interactions energy: -421.012 where: short stacking energy: -157.920 Base-Backbone interact. energy: 0.586 local terms energy: -147.330291 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -545.236688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.236688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.516129 (E_RNA) where: Base-Base interactions energy: -410.551 where: short stacking energy: -152.327 Base-Backbone interact. energy: 0.774 local terms energy: -135.738919 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -36.643 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: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -549.824833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.824833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.537588 (E_RNA) where: Base-Base interactions energy: -404.280 where: short stacking energy: -153.212 Base-Backbone interact. energy: 0.189 local terms energy: -147.446315 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -39.917 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: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -547.143250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.143250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.905450 (E_RNA) where: Base-Base interactions energy: -403.903 where: short stacking energy: -152.031 Base-Backbone interact. energy: 0.435 local terms energy: -149.420937 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.984 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -498.483733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.483733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.080352 (E_RNA) where: Base-Base interactions energy: -383.250 where: short stacking energy: -143.723 Base-Backbone interact. energy: 6.590 local terms energy: -123.419838 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -35.385 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: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -482.979639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.979639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.216838 (E_RNA) where: Base-Base interactions energy: -357.722 where: short stacking energy: -131.350 Base-Backbone interact. energy: -1.226 local terms energy: -127.268119 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -489.529481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.529481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.807384 (E_RNA) where: Base-Base interactions energy: -363.786 where: short stacking energy: -134.447 Base-Backbone interact. energy: -0.200 local terms energy: -129.821257 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 4.278 (S_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: 212 Temperature: 0.900000 Total energy: -616.785597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.785597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.911248 (E_RNA) where: Base-Base interactions energy: -448.311 where: short stacking energy: -169.832 Base-Backbone interact. energy: -0.001 local terms energy: -168.600152 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -608.744462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.744462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.086374 (E_RNA) where: Base-Base interactions energy: -447.713 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.001 local terms energy: -161.372116 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -50.248 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: 212 Temperature: 1.000000 Total energy: -566.393200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.393200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.588543 (E_RNA) where: Base-Base interactions energy: -429.904 where: short stacking energy: -152.727 Base-Backbone interact. energy: 0.245 local terms energy: -136.929813 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -552.720527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.720527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.666260 (E_RNA) where: Base-Base interactions energy: -407.690 where: short stacking energy: -143.260 Base-Backbone interact. energy: -0.512 local terms energy: -145.464908 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -553.036349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.036349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.535637 (E_RNA) where: Base-Base interactions energy: -409.441 where: short stacking energy: -150.203 Base-Backbone interact. energy: 0.604 local terms energy: -144.698930 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -536.198878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.198878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.312422 (E_RNA) where: Base-Base interactions energy: -400.675 where: short stacking energy: -143.142 Base-Backbone interact. energy: 1.096 local terms energy: -137.733891 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -514.243526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.243526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.917512 (E_RNA) where: Base-Base interactions energy: -384.724 where: short stacking energy: -140.349 Base-Backbone interact. energy: -0.467 local terms energy: -133.727091 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -514.054387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.054387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.764509 (E_RNA) where: Base-Base interactions energy: -396.194 where: short stacking energy: -146.706 Base-Backbone interact. energy: -0.337 local terms energy: -120.103184 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -497.945422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.945422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.227348 (E_RNA) where: Base-Base interactions energy: -380.796 where: short stacking energy: -138.192 Base-Backbone interact. energy: 3.604 local terms energy: -121.035665 where: bonds (distance) C4'-P energy: -9.906 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -469.050532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.050532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.250811 (E_RNA) where: Base-Base interactions energy: -355.658 where: short stacking energy: -130.443 Base-Backbone interact. energy: 1.015 local terms energy: -118.607873 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -614.006089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.006089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.074016 (E_RNA) where: Base-Base interactions energy: -447.907 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.240 local terms energy: -165.927254 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -611.396382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.396382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.483203 (E_RNA) where: Base-Base interactions energy: -448.788 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.041 local terms energy: -162.910174 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -564.887349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.887349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.713723 (E_RNA) where: Base-Base interactions energy: -419.941 where: short stacking energy: -156.030 Base-Backbone interact. energy: -0.509 local terms energy: -145.263450 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -551.874372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.874372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.703703 (E_RNA) where: Base-Base interactions energy: -403.051 where: short stacking energy: -151.918 Base-Backbone interact. energy: 1.793 local terms energy: -151.445534 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -558.067749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.067749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.552926 (E_RNA) where: Base-Base interactions energy: -415.489 where: short stacking energy: -154.964 Base-Backbone interact. energy: 1.268 local terms energy: -144.332041 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -536.407672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.407672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.753069 (E_RNA) where: Base-Base interactions energy: -391.204 where: short stacking energy: -142.769 Base-Backbone interact. energy: -0.236 local terms energy: -146.312349 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -546.641535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.641535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.190576 (E_RNA) where: Base-Base interactions energy: -396.695 where: short stacking energy: -146.318 Base-Backbone interact. energy: 0.965 local terms energy: -151.460259 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -510.821148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.821148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.646297 (E_RNA) where: Base-Base interactions energy: -373.009 where: short stacking energy: -139.958 Base-Backbone interact. energy: -1.432 local terms energy: -138.205400 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -533.895211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.895211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.059885 (E_RNA) where: Base-Base interactions energy: -407.401 where: short stacking energy: -148.135 Base-Backbone interact. energy: 4.418 local terms energy: -131.076262 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -39.460 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: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -504.809308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.809308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.825522 (E_RNA) where: Base-Base interactions energy: -387.713 where: short stacking energy: -140.402 Base-Backbone interact. energy: 0.390 local terms energy: -118.502981 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -37.834 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: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -618.865258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.865258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.004867 (E_RNA) where: Base-Base interactions energy: -447.882 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.005 local terms energy: -172.193198 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -53.098 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -612.094150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.094150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.316225 (E_RNA) where: Base-Base interactions energy: -444.064 where: short stacking energy: -172.810 Base-Backbone interact. energy: -0.167 local terms energy: -168.085798 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -49.853 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: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -568.925681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.925681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.458409 (E_RNA) where: Base-Base interactions energy: -425.847 where: short stacking energy: -156.398 Base-Backbone interact. energy: 0.049 local terms energy: -143.660516 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -42.706 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: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -562.919493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.919493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.261847 (E_RNA) where: Base-Base interactions energy: -412.503 where: short stacking energy: -149.052 Base-Backbone interact. energy: -0.752 local terms energy: -150.006798 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -43.590 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: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -545.169254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.169254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.153583 (E_RNA) where: Base-Base interactions energy: -408.758 where: short stacking energy: -145.040 Base-Backbone interact. energy: -0.367 local terms energy: -137.028647 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -39.572 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: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -552.660438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.660438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.409013 (E_RNA) where: Base-Base interactions energy: -421.269 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.488 local terms energy: -131.651495 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -527.140055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.140055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.264317 (E_RNA) where: Base-Base interactions energy: -391.878 where: short stacking energy: -142.522 Base-Backbone interact. energy: -0.498 local terms energy: -135.888115 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -42.089 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: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -534.217614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.217614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.829210 (E_RNA) where: Base-Base interactions energy: -394.748 where: short stacking energy: -146.461 Base-Backbone interact. energy: -1.228 local terms energy: -139.853158 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -40.929 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: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -498.351983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.351983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.232968 (E_RNA) where: Base-Base interactions energy: -359.639 where: short stacking energy: -136.141 Base-Backbone interact. energy: 0.959 local terms energy: -144.553655 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 4.881 (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: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -528.298887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.298887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.550846 (E_RNA) where: Base-Base interactions energy: -391.997 where: short stacking energy: -142.350 Base-Backbone interact. energy: 4.117 local terms energy: -140.670706 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -42.708 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: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -616.065654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.065654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.596815 (E_RNA) where: Base-Base interactions energy: -448.802 where: short stacking energy: -171.781 Base-Backbone interact. energy: -0.015 local terms energy: -167.779641 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -51.655 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: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -610.082943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.082943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.329774 (E_RNA) where: Base-Base interactions energy: -448.172 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.000 local terms energy: -162.157269 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -48.112 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: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -573.408822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.408822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.912963 (E_RNA) where: Base-Base interactions energy: -419.246 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.621 local terms energy: -154.045797 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -558.190902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.190902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.027184 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.049 local terms energy: -142.978972 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -37.520 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: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -550.243702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.243702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.112980 (E_RNA) where: Base-Base interactions energy: -399.435 where: short stacking energy: -149.730 Base-Backbone interact. energy: -1.082 local terms energy: -150.595437 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -542.190369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.190369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.537530 (E_RNA) where: Base-Base interactions energy: -403.694 where: short stacking energy: -147.692 Base-Backbone interact. energy: -0.551 local terms energy: -139.293135 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -39.328 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: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -525.434978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.434978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.471904 (E_RNA) where: Base-Base interactions energy: -385.114 where: short stacking energy: -140.053 Base-Backbone interact. energy: -0.009 local terms energy: -141.349340 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -40.116 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: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -507.665321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.665321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.139088 (E_RNA) where: Base-Base interactions energy: -396.141 where: short stacking energy: -145.170 Base-Backbone interact. energy: 2.923 local terms energy: -114.921278 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -528.927963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.927963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.504624 (E_RNA) where: Base-Base interactions energy: -395.968 where: short stacking energy: -143.686 Base-Backbone interact. energy: 1.266 local terms energy: -134.802189 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -36.551 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: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -501.662023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.662023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.409894 (E_RNA) where: Base-Base interactions energy: -377.226 where: short stacking energy: -136.371 Base-Backbone interact. energy: 0.747 local terms energy: -126.931134 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -618.234872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.234872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.445347 (E_RNA) where: Base-Base interactions energy: -453.792 where: short stacking energy: -172.647 Base-Backbone interact. energy: -0.690 local terms energy: -163.963104 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -603.763669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.763669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.936664 (E_RNA) where: Base-Base interactions energy: -442.397 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.027 local terms energy: -161.512404 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -51.116 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: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -574.822017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.822017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.903234 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -152.353 Base-Backbone interact. energy: 0.833 local terms energy: -149.302903 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -36.593 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: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -568.786233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.786233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.465290 (E_RNA) where: Base-Base interactions energy: -423.712 where: short stacking energy: -155.680 Base-Backbone interact. energy: -0.149 local terms energy: -145.603710 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -39.513 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: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -553.422533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.422533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.972267 (E_RNA) where: Base-Base interactions energy: -429.806 where: short stacking energy: -152.283 Base-Backbone interact. energy: -0.319 local terms energy: -123.846719 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -40.693 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: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -557.950732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.950732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.347606 (E_RNA) where: Base-Base interactions energy: -413.272 where: short stacking energy: -151.372 Base-Backbone interact. energy: 2.085 local terms energy: -147.160230 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -39.259 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -522.302261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.302261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.354043 (E_RNA) where: Base-Base interactions energy: -394.298 where: short stacking energy: -148.083 Base-Backbone interact. energy: -0.047 local terms energy: -129.008646 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -36.437 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: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -515.215595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.215595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.065440 (E_RNA) where: Base-Base interactions energy: -383.269 where: short stacking energy: -144.443 Base-Backbone interact. energy: 0.026 local terms energy: -133.823176 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -511.592987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.592987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.314079 (E_RNA) where: Base-Base interactions energy: -373.657 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.407 local terms energy: -141.250260 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 3.721 (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: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -511.266322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.266322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.542285 (E_RNA) where: Base-Base interactions energy: -389.635 where: short stacking energy: -141.700 Base-Backbone interact. energy: 1.050 local terms energy: -124.957301 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -615.087677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.087677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.443435 (E_RNA) where: Base-Base interactions energy: -451.358 where: short stacking energy: -173.992 Base-Backbone interact. energy: -0.002 local terms energy: -164.083256 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -51.107 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: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -601.778532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.778532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.836706 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.002 local terms energy: -163.064821 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -572.701003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.701003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.896902 (E_RNA) where: Base-Base interactions energy: -425.295 where: short stacking energy: -154.561 Base-Backbone interact. energy: -1.232 local terms energy: -146.369224 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -572.355384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.355384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.707001 (E_RNA) where: Base-Base interactions energy: -423.103 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.231 local terms energy: -149.372892 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -544.597767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.597767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.495120 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -157.361 Base-Backbone interact. energy: 4.299 local terms energy: -132.087555 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -557.688197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.688197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.169259 (E_RNA) where: Base-Base interactions energy: -418.854 where: short stacking energy: -156.147 Base-Backbone interact. energy: 1.316 local terms energy: -140.631177 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -521.335525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.335525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.807729 (E_RNA) where: Base-Base interactions energy: -382.886 where: short stacking energy: -143.435 Base-Backbone interact. energy: 0.098 local terms energy: -140.019868 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -524.872565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.872565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.493763 (E_RNA) where: Base-Base interactions energy: -404.920 where: short stacking energy: -150.003 Base-Backbone interact. energy: 0.842 local terms energy: -121.415990 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -500.149453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.149453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.331335 (E_RNA) where: Base-Base interactions energy: -370.264 where: short stacking energy: -140.163 Base-Backbone interact. energy: -0.012 local terms energy: -131.055105 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -497.147539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.147539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.875416 (E_RNA) where: Base-Base interactions energy: -375.789 where: short stacking energy: -142.059 Base-Backbone interact. energy: 0.109 local terms energy: -125.195592 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -611.410022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.410022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.729001 (E_RNA) where: Base-Base interactions energy: -440.720 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.044 local terms energy: -170.964748 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -53.707 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: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -596.614212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.614212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.691411 (E_RNA) where: Base-Base interactions energy: -447.153 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.003 local terms energy: -149.534923 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -571.572306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.572306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.993124 (E_RNA) where: Base-Base interactions energy: -423.261 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.733 local terms energy: -147.999380 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -40.580 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: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -566.475344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.475344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.095563 (E_RNA) where: Base-Base interactions energy: -431.471 where: short stacking energy: -158.558 Base-Backbone interact. energy: 2.146 local terms energy: -137.770861 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -544.010123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.010123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.491101 (E_RNA) where: Base-Base interactions energy: -412.313 where: short stacking energy: -149.852 Base-Backbone interact. energy: -0.314 local terms energy: -131.864354 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -539.129757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.129757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.879684 (E_RNA) where: Base-Base interactions energy: -389.843 where: short stacking energy: -142.888 Base-Backbone interact. energy: 0.084 local terms energy: -152.120547 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -526.029097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.029097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.759113 (E_RNA) where: Base-Base interactions energy: -384.657 where: short stacking energy: -146.322 Base-Backbone interact. energy: -0.044 local terms energy: -144.057671 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -524.444516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.444516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.788903 (E_RNA) where: Base-Base interactions energy: -387.646 where: short stacking energy: -134.323 Base-Backbone interact. energy: 1.225 local terms energy: -138.368391 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -37.450 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: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -509.097557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.097557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.848918 (E_RNA) where: Base-Base interactions energy: -378.411 where: short stacking energy: -136.161 Base-Backbone interact. energy: -0.462 local terms energy: -134.976044 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 4.751 (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: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -485.333192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.333192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.764169 (E_RNA) where: Base-Base interactions energy: -357.235 where: short stacking energy: -120.715 Base-Backbone interact. energy: -0.676 local terms energy: -129.853345 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 2.431 (S_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: 219 Temperature: 0.900000 Total energy: -609.988619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.988619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.377675 (E_RNA) where: Base-Base interactions energy: -443.015 where: short stacking energy: -172.578 Base-Backbone interact. energy: -0.024 local terms energy: -167.529225 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -608.720188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.720188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.851335 (E_RNA) where: Base-Base interactions energy: -452.253 where: short stacking energy: -175.052 Base-Backbone interact. energy: -0.014 local terms energy: -156.584333 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -565.210042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.210042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.577211 (E_RNA) where: Base-Base interactions energy: -411.946 where: short stacking energy: -153.771 Base-Backbone interact. energy: 1.511 local terms energy: -155.142889 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -42.509 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: 219 Temperature: 1.050000 Total energy: -565.111618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.111618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.054752 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.142 local terms energy: -147.376054 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -552.957610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.957610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.227047 (E_RNA) where: Base-Base interactions energy: -418.343 where: short stacking energy: -158.035 Base-Backbone interact. energy: 8.170 local terms energy: -143.053944 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -531.506205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.506205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.088604 (E_RNA) where: Base-Base interactions energy: -390.078 where: short stacking energy: -144.753 Base-Backbone interact. energy: -0.690 local terms energy: -143.320451 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -551.615394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.615394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.721213 (E_RNA) where: Base-Base interactions energy: -406.383 where: short stacking energy: -154.398 Base-Backbone interact. energy: 0.762 local terms energy: -147.100241 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -40.955 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: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -533.480147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.480147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.183937 (E_RNA) where: Base-Base interactions energy: -412.227 where: short stacking energy: -145.063 Base-Backbone interact. energy: 1.893 local terms energy: -123.849788 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -40.500 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: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -504.843131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.843131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.041047 (E_RNA) where: Base-Base interactions energy: -370.384 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.195 local terms energy: -136.440471 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -488.358681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.358681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.279906 (E_RNA) where: Base-Base interactions energy: -373.803 where: short stacking energy: -131.278 Base-Backbone interact. energy: 0.030 local terms energy: -117.507450 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -608.446322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.446322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.600013 (E_RNA) where: Base-Base interactions energy: -447.721 where: short stacking energy: -173.410 Base-Backbone interact. energy: -0.003 local terms energy: -160.876020 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -50.186 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: 220 Temperature: 0.950000 Total energy: -603.664584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.664584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.756554 (E_RNA) where: Base-Base interactions energy: -439.571 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.041 local terms energy: -164.208995 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -572.288922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.288922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.509858 (E_RNA) where: Base-Base interactions energy: -416.641 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.169 local terms energy: -155.699517 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -39.264 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: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -553.586357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.586357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.133499 (E_RNA) where: Base-Base interactions energy: -414.320 where: short stacking energy: -152.123 Base-Backbone interact. energy: -0.774 local terms energy: -139.040027 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -39.681 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: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -533.061949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.061949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.489289 (E_RNA) where: Base-Base interactions energy: -393.214 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.100 local terms energy: -146.175376 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 6.427 (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: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -550.345084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.345084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.721781 (E_RNA) where: Base-Base interactions energy: -417.784 where: short stacking energy: -154.979 Base-Backbone interact. energy: 4.422 local terms energy: -137.359249 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -538.491784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.491784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.923189 (E_RNA) where: Base-Base interactions energy: -401.761 where: short stacking energy: -145.142 Base-Backbone interact. energy: -0.313 local terms energy: -136.849523 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -38.366 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: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -526.835893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.835893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.676719 (E_RNA) where: Base-Base interactions energy: -399.432 where: short stacking energy: -144.611 Base-Backbone interact. energy: -0.640 local terms energy: -127.604404 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -489.616824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.616824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.417792 (E_RNA) where: Base-Base interactions energy: -366.442 where: short stacking energy: -132.535 Base-Backbone interact. energy: 2.296 local terms energy: -128.428320 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -493.904003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.904003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.065305 (E_RNA) where: Base-Base interactions energy: -377.386 where: short stacking energy: -138.953 Base-Backbone interact. energy: 2.904 local terms energy: -121.582743 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -606.956085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.956085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.353744 (E_RNA) where: Base-Base interactions energy: -445.602 where: short stacking energy: -171.219 Base-Backbone interact. energy: -0.000 local terms energy: -161.751370 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -610.348292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.348292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.401320 (E_RNA) where: Base-Base interactions energy: -449.831 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.000 local terms energy: -161.040202 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -566.418768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.418768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.093616 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -154.855 Base-Backbone interact. energy: 2.999 local terms energy: -149.615363 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -37.379 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: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -570.112068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.112068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.855303 (E_RNA) where: Base-Base interactions energy: -422.690 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.349 local terms energy: -147.816548 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -40.071 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: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -536.702955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.702955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.063406 (E_RNA) where: Base-Base interactions energy: -398.793 where: short stacking energy: -149.621 Base-Backbone interact. energy: -0.102 local terms energy: -140.168338 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -544.958449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.958449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.919115 (E_RNA) where: Base-Base interactions energy: -407.194 where: short stacking energy: -148.729 Base-Backbone interact. energy: 2.943 local terms energy: -142.667614 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -542.990971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.990971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.026287 (E_RNA) where: Base-Base interactions energy: -414.275 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.936 local terms energy: -128.815445 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -507.114292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.114292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.900895 (E_RNA) where: Base-Base interactions energy: -366.576 where: short stacking energy: -136.448 Base-Backbone interact. energy: 0.814 local terms energy: -145.138224 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 3.787 (S_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: 221 Temperature: 1.300000 Total energy: -491.557782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.557782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.910973 (E_RNA) where: Base-Base interactions energy: -376.948 where: short stacking energy: -130.784 Base-Backbone interact. energy: -0.047 local terms energy: -116.205583 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -484.050634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.050634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.696485 (E_RNA) where: Base-Base interactions energy: -358.221 where: short stacking energy: -132.725 Base-Backbone interact. energy: -1.406 local terms energy: -128.070171 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -608.060373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.060373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.091668 (E_RNA) where: Base-Base interactions energy: -451.630 where: short stacking energy: -169.343 Base-Backbone interact. energy: -0.042 local terms energy: -156.419081 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -47.074 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: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -606.548806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.548806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.777731 (E_RNA) where: Base-Base interactions energy: -447.634 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.013 local terms energy: -159.130207 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -569.613301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.613301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.049843 (E_RNA) where: Base-Base interactions energy: -424.261 where: short stacking energy: -153.872 Base-Backbone interact. energy: 0.108 local terms energy: -145.896562 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -39.773 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: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -550.798049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.798049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.112939 (E_RNA) where: Base-Base interactions energy: -408.308 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.615 local terms energy: -142.190505 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -581.774262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.774262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.279085 (E_RNA) where: Base-Base interactions energy: -435.755 where: short stacking energy: -165.367 Base-Backbone interact. energy: 0.935 local terms energy: -147.458202 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -533.917143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.917143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.709200 (E_RNA) where: Base-Base interactions energy: -393.606 where: short stacking energy: -145.999 Base-Backbone interact. energy: -0.605 local terms energy: -142.370021 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -530.465178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.465178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.706120 (E_RNA) where: Base-Base interactions energy: -400.997 where: short stacking energy: -146.160 Base-Backbone interact. energy: 2.994 local terms energy: -133.702428 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -38.373 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: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -517.334741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.334741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.062093 (E_RNA) where: Base-Base interactions energy: -380.289 where: short stacking energy: -138.057 Base-Backbone interact. energy: -0.294 local terms energy: -139.479732 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -516.971126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.971126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.159270 (E_RNA) where: Base-Base interactions energy: -384.107 where: short stacking energy: -143.630 Base-Backbone interact. energy: -0.676 local terms energy: -135.376561 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 3.188 (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: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -483.471729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.471729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.651491 (E_RNA) where: Base-Base interactions energy: -370.743 where: short stacking energy: -140.989 Base-Backbone interact. energy: 1.205 local terms energy: -117.000035 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -8.679 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -613.159329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.159329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.483959 (E_RNA) where: Base-Base interactions energy: -441.129 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.412 local terms energy: -171.943117 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -51.321 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: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -612.749394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.749394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.960981 (E_RNA) where: Base-Base interactions energy: -449.900 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.292 local terms energy: -162.768094 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -51.682 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: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -568.124763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.124763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.841937 (E_RNA) where: Base-Base interactions energy: -413.470 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.003 local terms energy: -155.368872 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -41.117 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: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -569.696910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.696910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.066235 (E_RNA) where: Base-Base interactions energy: -423.759 where: short stacking energy: -153.566 Base-Backbone interact. energy: 0.866 local terms energy: -147.173734 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -40.039 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: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -548.921929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.921929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.164642 (E_RNA) where: Base-Base interactions energy: -407.298 where: short stacking energy: -147.513 Base-Backbone interact. energy: -0.106 local terms energy: -141.759826 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -39.336 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: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -545.693733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.693733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.723122 (E_RNA) where: Base-Base interactions energy: -395.658 where: short stacking energy: -141.788 Base-Backbone interact. energy: -1.005 local terms energy: -151.060360 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -527.894177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.894177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.461342 (E_RNA) where: Base-Base interactions energy: -388.181 where: short stacking energy: -145.947 Base-Backbone interact. energy: -0.031 local terms energy: -140.249149 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -41.712 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: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -540.547781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.547781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.102160 (E_RNA) where: Base-Base interactions energy: -398.125 where: short stacking energy: -142.613 Base-Backbone interact. energy: 0.447 local terms energy: -143.423548 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -509.662446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.662446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.738388 (E_RNA) where: Base-Base interactions energy: -384.527 where: short stacking energy: -142.944 Base-Backbone interact. energy: 2.635 local terms energy: -131.846576 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 4.076 (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: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -490.119793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.119793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.462783 (E_RNA) where: Base-Base interactions energy: -380.105 where: short stacking energy: -138.255 Base-Backbone interact. energy: 2.194 local terms energy: -113.551955 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -612.609489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.609489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.876722 (E_RNA) where: Base-Base interactions energy: -448.481 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.002 local terms energy: -164.393577 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -619.825899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.825899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.077434 (E_RNA) where: Base-Base interactions energy: -450.451 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.006 local terms energy: -169.620281 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -572.642705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.642705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.505688 (E_RNA) where: Base-Base interactions energy: -424.397 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.226 local terms energy: -148.882823 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -40.952 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: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -562.394921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.394921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.034176 (E_RNA) where: Base-Base interactions energy: -418.544 where: short stacking energy: -153.373 Base-Backbone interact. energy: -0.043 local terms energy: -144.446522 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -560.825144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.825144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.303684 (E_RNA) where: Base-Base interactions energy: -414.409 where: short stacking energy: -151.223 Base-Backbone interact. energy: 0.002 local terms energy: -146.897146 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -37.923 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: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -551.879885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.879885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.088035 (E_RNA) where: Base-Base interactions energy: -421.937 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.113 local terms energy: -130.038657 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -36.528 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: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -541.145966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.145966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.573088 (E_RNA) where: Base-Base interactions energy: -405.274 where: short stacking energy: -152.091 Base-Backbone interact. energy: 1.168 local terms energy: -137.467133 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -40.949 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: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -512.543916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.543916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.092036 (E_RNA) where: Base-Base interactions energy: -378.300 where: short stacking energy: -140.580 Base-Backbone interact. energy: -0.013 local terms energy: -135.778146 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -511.128210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.128210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.940870 (E_RNA) where: Base-Base interactions energy: -385.329 where: short stacking energy: -148.603 Base-Backbone interact. energy: 1.081 local terms energy: -129.693307 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 2.813 (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: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -497.628766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.628766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.689915 (E_RNA) where: Base-Base interactions energy: -373.259 where: short stacking energy: -140.355 Base-Backbone interact. energy: -0.597 local terms energy: -126.833902 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 3.061 (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: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -614.026534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.026534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.175479 (E_RNA) where: Base-Base interactions energy: -452.615 where: short stacking energy: -175.737 Base-Backbone interact. energy: -0.002 local terms energy: -162.222237 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -607.269807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.269807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.369669 (E_RNA) where: Base-Base interactions energy: -449.449 where: short stacking energy: -169.689 Base-Backbone interact. energy: 0.437 local terms energy: -158.357670 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -51.460 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: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -589.497471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.497471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.760007 (E_RNA) where: Base-Base interactions energy: -446.809 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.170 local terms energy: -142.781259 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -39.877 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: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -566.829018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.829018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.907416 (E_RNA) where: Base-Base interactions energy: -427.077 where: short stacking energy: -156.304 Base-Backbone interact. energy: 0.608 local terms energy: -141.438780 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -554.942603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.942603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.315438 (E_RNA) where: Base-Base interactions energy: -407.709 where: short stacking energy: -154.606 Base-Backbone interact. energy: 2.815 local terms energy: -150.421595 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -527.536291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.536291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.423606 (E_RNA) where: Base-Base interactions energy: -385.586 where: short stacking energy: -145.926 Base-Backbone interact. energy: -0.200 local terms energy: -142.637552 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -39.767 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: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -535.666392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.666392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.893706 (E_RNA) where: Base-Base interactions energy: -391.989 where: short stacking energy: -142.296 Base-Backbone interact. energy: 0.715 local terms energy: -144.619697 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -40.319 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: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -532.061623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.061623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.148737 (E_RNA) where: Base-Base interactions energy: -390.884 where: short stacking energy: -138.303 Base-Backbone interact. energy: 0.432 local terms energy: -143.696570 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -39.309 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: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -499.083339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.083339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.015619 (E_RNA) where: Base-Base interactions energy: -375.847 where: short stacking energy: -139.576 Base-Backbone interact. energy: 0.293 local terms energy: -126.075786 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -496.536217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.536217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.918559 (E_RNA) where: Base-Base interactions energy: -361.503 where: short stacking energy: -133.487 Base-Backbone interact. energy: -1.122 local terms energy: -136.293539 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -610.176144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.176144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.200825 (E_RNA) where: Base-Base interactions energy: -448.115 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.001 local terms energy: -162.085607 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -609.422965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.422965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.534808 (E_RNA) where: Base-Base interactions energy: -451.474 where: short stacking energy: -172.159 Base-Backbone interact. energy: -0.002 local terms energy: -158.059447 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -49.344 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: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -580.135043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.135043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.865751 (E_RNA) where: Base-Base interactions energy: -433.480 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.864 local terms energy: -146.521929 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -565.808496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.808496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.670574 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -152.907 Base-Backbone interact. energy: 2.383 local terms energy: -149.143937 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -559.415105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.415105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.947173 (E_RNA) where: Base-Base interactions energy: -423.971 where: short stacking energy: -152.145 Base-Backbone interact. energy: 0.059 local terms energy: -136.035198 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -39.533 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: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -528.461609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.461609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.172323 (E_RNA) where: Base-Base interactions energy: -398.189 where: short stacking energy: -147.235 Base-Backbone interact. energy: -1.105 local terms energy: -129.878441 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -36.427 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: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -540.204322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.204322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.464335 (E_RNA) where: Base-Base interactions energy: -396.451 where: short stacking energy: -142.552 Base-Backbone interact. energy: 2.289 local terms energy: -147.059340 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -519.515191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.515191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.795766 (E_RNA) where: Base-Base interactions energy: -380.739 where: short stacking energy: -137.029 Base-Backbone interact. energy: -1.393 local terms energy: -141.663894 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -526.139349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.139349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.999946 (E_RNA) where: Base-Base interactions energy: -400.821 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.021 local terms energy: -126.158148 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -494.995738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.995738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.493443 (E_RNA) where: Base-Base interactions energy: -375.311 where: short stacking energy: -142.566 Base-Backbone interact. energy: -0.007 local terms energy: -121.174701 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -613.614200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.614200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.799592 (E_RNA) where: Base-Base interactions energy: -446.318 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.012 local terms energy: -167.610329 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -579.094979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.094979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.249938 (E_RNA) where: Base-Base interactions energy: -430.970 where: short stacking energy: -160.634 Base-Backbone interact. energy: -0.633 local terms energy: -147.647296 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -596.548886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.548886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.698624 (E_RNA) where: Base-Base interactions energy: -438.675 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.001 local terms energy: -158.022767 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -52.553 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: 227 Temperature: 1.050000 Total energy: -573.132126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.132126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.309413 (E_RNA) where: Base-Base interactions energy: -429.243 where: short stacking energy: -160.504 Base-Backbone interact. energy: 1.351 local terms energy: -145.417694 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -555.482214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.482214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.612669 (E_RNA) where: Base-Base interactions energy: -421.190 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.244 local terms energy: -134.178664 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -525.450122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.450122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.865148 (E_RNA) where: Base-Base interactions energy: -395.670 where: short stacking energy: -141.812 Base-Backbone interact. energy: 0.180 local terms energy: -131.375389 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -520.318038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.318038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.365414 (E_RNA) where: Base-Base interactions energy: -392.556 where: short stacking energy: -139.497 Base-Backbone interact. energy: -0.606 local terms energy: -128.204145 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -522.674905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.674905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.493914 (E_RNA) where: Base-Base interactions energy: -392.331 where: short stacking energy: -145.545 Base-Backbone interact. energy: 0.093 local terms energy: -136.797189 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -519.079888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.079888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.632363 (E_RNA) where: Base-Base interactions energy: -391.912 where: short stacking energy: -145.919 Base-Backbone interact. energy: -0.509 local terms energy: -127.210638 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -38.920 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: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -490.195557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.195557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.718495 (E_RNA) where: Base-Base interactions energy: -364.950 where: short stacking energy: -134.570 Base-Backbone interact. energy: -0.026 local terms energy: -126.742108 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -590.895439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.895439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.265211 (E_RNA) where: Base-Base interactions energy: -442.859 where: short stacking energy: -163.987 Base-Backbone interact. energy: 0.830 local terms energy: -149.235615 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -44.008 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: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -608.524297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.524297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.935154 (E_RNA) where: Base-Base interactions energy: -446.001 where: short stacking energy: -174.787 Base-Backbone interact. energy: -0.776 local terms energy: -162.437781 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -598.724874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.724874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.059599 (E_RNA) where: Base-Base interactions energy: -435.647 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.001 local terms energy: -164.282924 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -582.996042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.996042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.505308 (E_RNA) where: Base-Base interactions energy: -434.165 where: short stacking energy: -159.634 Base-Backbone interact. energy: 6.800 local terms energy: -156.140781 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -537.928211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.928211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.150781 (E_RNA) where: Base-Base interactions energy: -405.439 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.663 local terms energy: -136.811999 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.763 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -537.684158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.684158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.050340 (E_RNA) where: Base-Base interactions energy: -401.909 where: short stacking energy: -145.916 Base-Backbone interact. energy: 2.009 local terms energy: -138.150967 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -35.852 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: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -537.832678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.832678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.372262 (E_RNA) where: Base-Base interactions energy: -407.253 where: short stacking energy: -154.583 Base-Backbone interact. energy: -1.304 local terms energy: -131.814581 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -498.659231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.659231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.764384 (E_RNA) where: Base-Base interactions energy: -373.169 where: short stacking energy: -138.991 Base-Backbone interact. energy: 0.189 local terms energy: -127.783522 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 2.105 (S_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: 228 Temperature: 1.300000 Total energy: -502.110760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.110760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.063669 (E_RNA) where: Base-Base interactions energy: -382.313 where: short stacking energy: -135.755 Base-Backbone interact. energy: -0.895 local terms energy: -119.856164 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -482.866118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.866118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.130311 (E_RNA) where: Base-Base interactions energy: -371.316 where: short stacking energy: -133.588 Base-Backbone interact. energy: -0.004 local terms energy: -116.810581 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 5.264 (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: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -591.262809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.262809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.625542 (E_RNA) where: Base-Base interactions energy: -438.760 where: short stacking energy: -160.595 Base-Backbone interact. energy: 0.247 local terms energy: -153.112399 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -607.359903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.359903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.892004 (E_RNA) where: Base-Base interactions energy: -442.571 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.002 local terms energy: -167.966445 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.648 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -596.052874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.052874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.276959 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.000 local terms energy: -158.413741 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -48.267 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: 229 Temperature: 1.050000 Total energy: -550.971016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.971016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.993405 (E_RNA) where: Base-Base interactions energy: -412.380 where: short stacking energy: -156.531 Base-Backbone interact. energy: 4.895 local terms energy: -145.507445 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -559.972193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.972193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.378667 (E_RNA) where: Base-Base interactions energy: -410.844 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.983 local terms energy: -149.551704 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -41.706 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: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -539.118609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.118609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.854590 (E_RNA) where: Base-Base interactions energy: -411.669 where: short stacking energy: -146.400 Base-Backbone interact. energy: -0.680 local terms energy: -127.505168 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -536.293106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.293106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.745926 (E_RNA) where: Base-Base interactions energy: -396.041 where: short stacking energy: -146.534 Base-Backbone interact. energy: 0.578 local terms energy: -141.283035 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -515.016679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.016679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.723328 (E_RNA) where: Base-Base interactions energy: -389.013 where: short stacking energy: -142.246 Base-Backbone interact. energy: 0.237 local terms energy: -126.947432 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -493.707106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.707106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.112976 (E_RNA) where: Base-Base interactions energy: -373.824 where: short stacking energy: -138.609 Base-Backbone interact. energy: -1.170 local terms energy: -122.118618 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 3.406 (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: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -487.564043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.564043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.743467 (E_RNA) where: Base-Base interactions energy: -366.716 where: short stacking energy: -137.413 Base-Backbone interact. energy: -0.318 local terms energy: -123.709278 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -35.192 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: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -616.499842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.499842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.649624 (E_RNA) where: Base-Base interactions energy: -456.314 where: short stacking energy: -174.065 Base-Backbone interact. energy: -0.083 local terms energy: -160.659876 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -581.053777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.053777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.714232 (E_RNA) where: Base-Base interactions energy: -427.815 where: short stacking energy: -159.593 Base-Backbone interact. energy: 0.408 local terms energy: -154.306803 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -42.467 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -605.865881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.865881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.223402 (E_RNA) where: Base-Base interactions energy: -442.530 where: short stacking energy: -171.660 Base-Backbone interact. energy: -0.009 local terms energy: -163.685050 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -540.410163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.410163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.130413 (E_RNA) where: Base-Base interactions energy: -402.033 where: short stacking energy: -145.219 Base-Backbone interact. energy: 0.539 local terms energy: -140.636003 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -551.836485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.836485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.260870 (E_RNA) where: Base-Base interactions energy: -403.154 where: short stacking energy: -150.893 Base-Backbone interact. energy: 2.897 local terms energy: -152.004301 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -541.702319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.702319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.090526 (E_RNA) where: Base-Base interactions energy: -407.579 where: short stacking energy: -144.866 Base-Backbone interact. energy: -0.092 local terms energy: -134.662006 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -530.214769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.214769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.820652 (E_RNA) where: Base-Base interactions energy: -411.054 where: short stacking energy: -153.069 Base-Backbone interact. energy: 3.173 local terms energy: -122.939667 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -9.629 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -38.535 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: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -512.383031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.383031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.363784 (E_RNA) where: Base-Base interactions energy: -381.806 where: short stacking energy: -144.654 Base-Backbone interact. energy: -0.450 local terms energy: -132.107555 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -491.173456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.173456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.550238 (E_RNA) where: Base-Base interactions energy: -373.501 where: short stacking energy: -143.505 Base-Backbone interact. energy: 0.021 local terms energy: -121.069943 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -10.885 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -496.018906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.018906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.229851 (E_RNA) where: Base-Base interactions energy: -375.081 where: short stacking energy: -138.550 Base-Backbone interact. energy: -0.654 local terms energy: -121.494764 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -37.631 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: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -614.452207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.452207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.766660 (E_RNA) where: Base-Base interactions energy: -456.232 where: short stacking energy: -176.065 Base-Backbone interact. energy: -0.122 local terms energy: -158.412657 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -49.582 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: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -611.078558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.078558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.446100 (E_RNA) where: Base-Base interactions energy: -448.790 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.021 local terms energy: -162.634970 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -52.039 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: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -578.915254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.915254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.168905 (E_RNA) where: Base-Base interactions energy: -429.189 where: short stacking energy: -159.123 Base-Backbone interact. energy: 1.404 local terms energy: -151.383489 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -42.970 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: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -545.499210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.499210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.517667 (E_RNA) where: Base-Base interactions energy: -398.935 where: short stacking energy: -146.205 Base-Backbone interact. energy: 0.411 local terms energy: -147.993397 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -544.213353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.213353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.615908 (E_RNA) where: Base-Base interactions energy: -407.920 where: short stacking energy: -149.689 Base-Backbone interact. energy: -0.629 local terms energy: -136.066839 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -553.476815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.476815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.456256 (E_RNA) where: Base-Base interactions energy: -417.697 where: short stacking energy: -155.147 Base-Backbone interact. energy: 0.900 local terms energy: -137.659516 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -535.878534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.878534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.583726 (E_RNA) where: Base-Base interactions energy: -406.259 where: short stacking energy: -147.238 Base-Backbone interact. energy: 2.236 local terms energy: -132.561294 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -509.687662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.687662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.746313 (E_RNA) where: Base-Base interactions energy: -385.985 where: short stacking energy: -144.890 Base-Backbone interact. energy: -0.649 local terms energy: -124.111831 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -40.021 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: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -498.399113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.399113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.988760 (E_RNA) where: Base-Base interactions energy: -373.477 where: short stacking energy: -134.239 Base-Backbone interact. energy: -0.002 local terms energy: -127.509334 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 2.590 (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: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -488.938097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.938097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.728328 (E_RNA) where: Base-Base interactions energy: -364.925 where: short stacking energy: -136.343 Base-Backbone interact. energy: -0.835 local terms energy: -125.968370 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -614.546911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.546911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.752681 (E_RNA) where: Base-Base interactions energy: -449.021 where: short stacking energy: -173.327 Base-Backbone interact. energy: -0.001 local terms energy: -165.730882 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -607.233698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.233698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.529616 (E_RNA) where: Base-Base interactions energy: -449.680 where: short stacking energy: -172.224 Base-Backbone interact. energy: -0.122 local terms energy: -158.678018 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -565.588104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.588104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.083759 (E_RNA) where: Base-Base interactions energy: -431.126 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.388 local terms energy: -134.569915 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -542.102881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.102881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.118128 (E_RNA) where: Base-Base interactions energy: -403.505 where: short stacking energy: -153.959 Base-Backbone interact. energy: 1.047 local terms energy: -140.660844 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -40.581 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: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -554.175644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.175644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.673230 (E_RNA) where: Base-Base interactions energy: -414.418 where: short stacking energy: -154.990 Base-Backbone interact. energy: 1.405 local terms energy: -141.660346 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -41.812 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: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -561.161996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.161996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.959680 (E_RNA) where: Base-Base interactions energy: -426.590 where: short stacking energy: -159.321 Base-Backbone interact. energy: 0.864 local terms energy: -136.234373 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -40.679 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: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -518.739813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.739813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.901811 (E_RNA) where: Base-Base interactions energy: -390.175 where: short stacking energy: -145.933 Base-Backbone interact. energy: -0.147 local terms energy: -130.579664 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -531.758037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.758037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.365241 (E_RNA) where: Base-Base interactions energy: -393.802 where: short stacking energy: -135.766 Base-Backbone interact. energy: 1.239 local terms energy: -139.801820 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -41.908 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: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -505.041807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.041807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.664337 (E_RNA) where: Base-Base interactions energy: -374.311 where: short stacking energy: -126.941 Base-Backbone interact. energy: -0.206 local terms energy: -135.147688 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -487.049162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.049162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.279304 (E_RNA) where: Base-Base interactions energy: -370.564 where: short stacking energy: -135.030 Base-Backbone interact. energy: -0.029 local terms energy: -120.686101 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -614.658239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.658239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.711844 (E_RNA) where: Base-Base interactions energy: -458.607 where: short stacking energy: -175.632 Base-Backbone interact. energy: -0.000 local terms energy: -156.180247 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -604.859621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.859621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.067738 (E_RNA) where: Base-Base interactions energy: -447.074 where: short stacking energy: -173.948 Base-Backbone interact. energy: -0.001 local terms energy: -158.473475 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -571.712397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.712397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.948324 (E_RNA) where: Base-Base interactions energy: -422.323 where: short stacking energy: -158.576 Base-Backbone interact. energy: 2.117 local terms energy: -151.741945 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -40.113 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: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -558.653448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.653448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.683660 (E_RNA) where: Base-Base interactions energy: -409.240 where: short stacking energy: -150.686 Base-Backbone interact. energy: 2.578 local terms energy: -153.021153 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -539.195702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.195702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.886465 (E_RNA) where: Base-Base interactions energy: -396.858 where: short stacking energy: -148.375 Base-Backbone interact. energy: 1.242 local terms energy: -144.270763 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -551.517308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.517308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.074062 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.359 local terms energy: -132.765311 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -38.401 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: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -536.712831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.712831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.855874 (E_RNA) where: Base-Base interactions energy: -404.222 where: short stacking energy: -143.517 Base-Backbone interact. energy: -0.335 local terms energy: -134.299220 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -523.551186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.551186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.862017 (E_RNA) where: Base-Base interactions energy: -375.321 where: short stacking energy: -133.594 Base-Backbone interact. energy: 1.650 local terms energy: -151.191166 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -501.544716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.544716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.250262 (E_RNA) where: Base-Base interactions energy: -374.255 where: short stacking energy: -131.732 Base-Backbone interact. energy: -1.449 local terms energy: -128.546295 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -477.232465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.232465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.729412 (E_RNA) where: Base-Base interactions energy: -362.107 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.454 local terms energy: -123.168720 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 8.497 (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: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -612.636426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.636426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.832224 (E_RNA) where: Base-Base interactions energy: -443.626 where: short stacking energy: -166.485 Base-Backbone interact. energy: -0.002 local terms energy: -169.203789 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -52.298 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: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -613.644812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.644812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.163577 (E_RNA) where: Base-Base interactions energy: -443.299 where: short stacking energy: -176.176 Base-Backbone interact. energy: -0.000 local terms energy: -170.863856 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -573.362216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.362216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.900440 (E_RNA) where: Base-Base interactions energy: -430.351 where: short stacking energy: -152.547 Base-Backbone interact. energy: 0.814 local terms energy: -145.799954 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -572.134249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.134249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.303117 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.169 local terms energy: -140.187357 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -549.164298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.164298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.111135 (E_RNA) where: Base-Base interactions energy: -410.048 where: short stacking energy: -145.137 Base-Backbone interact. energy: -1.912 local terms energy: -138.150594 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -535.244894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.244894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.475292 (E_RNA) where: Base-Base interactions energy: -400.783 where: short stacking energy: -150.076 Base-Backbone interact. energy: 0.709 local terms energy: -137.401903 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -528.608204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.608204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.884854 (E_RNA) where: Base-Base interactions energy: -392.045 where: short stacking energy: -147.715 Base-Backbone interact. energy: -1.379 local terms energy: -140.460897 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -507.389532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.389532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.524454 (E_RNA) where: Base-Base interactions energy: -392.669 where: short stacking energy: -141.244 Base-Backbone interact. energy: 1.621 local terms energy: -121.476701 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 5.135 (S_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: 234 Temperature: 1.300000 Total energy: -487.759911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.759911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.185112 (E_RNA) where: Base-Base interactions energy: -373.263 where: short stacking energy: -135.488 Base-Backbone interact. energy: 3.059 local terms energy: -118.980549 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -499.401704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.401704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.436049 (E_RNA) where: Base-Base interactions energy: -376.700 where: short stacking energy: -131.605 Base-Backbone interact. energy: 0.851 local terms energy: -124.586838 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -610.860364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.860364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.188234 (E_RNA) where: Base-Base interactions energy: -451.229 where: short stacking energy: -170.299 Base-Backbone interact. energy: -0.001 local terms energy: -159.957992 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.276 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: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -573.602034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.602034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.922959 (E_RNA) where: Base-Base interactions energy: -433.776 where: short stacking energy: -166.608 Base-Backbone interact. energy: 0.180 local terms energy: -140.327028 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -606.244118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.244118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.315579 (E_RNA) where: Base-Base interactions energy: -437.458 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.402 local terms energy: -168.455346 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -51.632 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: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -563.849636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.849636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.170398 (E_RNA) where: Base-Base interactions energy: -421.820 where: short stacking energy: -151.296 Base-Backbone interact. energy: 1.191 local terms energy: -143.542175 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -564.539068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.539068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.791335 (E_RNA) where: Base-Base interactions energy: -420.879 where: short stacking energy: -157.510 Base-Backbone interact. energy: 0.072 local terms energy: -143.984544 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -42.357 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: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -543.893390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.893390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.497849 (E_RNA) where: Base-Base interactions energy: -414.345 where: short stacking energy: -154.923 Base-Backbone interact. energy: -0.688 local terms energy: -129.464628 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -42.752 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: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -517.501443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.501443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.500496 (E_RNA) where: Base-Base interactions energy: -391.309 where: short stacking energy: -146.875 Base-Backbone interact. energy: 0.151 local terms energy: -128.342768 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -494.366375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.366375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.103609 (E_RNA) where: Base-Base interactions energy: -370.982 where: short stacking energy: -140.077 Base-Backbone interact. energy: -0.006 local terms energy: -125.115323 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -34.887 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: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -504.119994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.119994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.155119 (E_RNA) where: Base-Base interactions energy: -384.257 where: short stacking energy: -136.647 Base-Backbone interact. energy: 0.596 local terms energy: -122.494354 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -500.898055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.898055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.527598 (E_RNA) where: Base-Base interactions energy: -379.811 where: short stacking energy: -146.580 Base-Backbone interact. energy: 2.582 local terms energy: -124.298806 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -39.880 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: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -615.700822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.700822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.891103 (E_RNA) where: Base-Base interactions energy: -454.144 where: short stacking energy: -175.584 Base-Backbone interact. energy: -0.001 local terms energy: -162.451538 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -583.783936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.783936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.161851 (E_RNA) where: Base-Base interactions energy: -440.920 where: short stacking energy: -158.386 Base-Backbone interact. energy: -1.122 local terms energy: -142.120477 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -39.128 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: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -608.133427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.133427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.333491 (E_RNA) where: Base-Base interactions energy: -443.475 where: short stacking energy: -171.642 Base-Backbone interact. energy: -0.001 local terms energy: -164.856995 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -50.346 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: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -573.005604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.005604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.064818 (E_RNA) where: Base-Base interactions energy: -430.342 where: short stacking energy: -156.639 Base-Backbone interact. energy: 2.549 local terms energy: -145.271654 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -41.183 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: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -575.281033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.281033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.878656 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -159.033 Base-Backbone interact. energy: -1.071 local terms energy: -143.471193 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -547.849846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.849846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.258155 (E_RNA) where: Base-Base interactions energy: -411.018 where: short stacking energy: -149.322 Base-Backbone interact. energy: 2.605 local terms energy: -139.844994 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -517.771734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.771734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.706633 (E_RNA) where: Base-Base interactions energy: -394.523 where: short stacking energy: -135.670 Base-Backbone interact. energy: 2.580 local terms energy: -126.763177 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -498.778329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.778329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.584537 (E_RNA) where: Base-Base interactions energy: -363.503 where: short stacking energy: -143.901 Base-Backbone interact. energy: 0.311 local terms energy: -138.392012 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -503.441309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.441309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.287208 (E_RNA) where: Base-Base interactions energy: -378.497 where: short stacking energy: -140.892 Base-Backbone interact. energy: 3.213 local terms energy: -129.003796 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -40.380 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: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -493.995531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.995531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.811019 (E_RNA) where: Base-Base interactions energy: -373.427 where: short stacking energy: -132.383 Base-Backbone interact. energy: -0.431 local terms energy: -121.953065 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -618.265293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.265293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.412588 (E_RNA) where: Base-Base interactions energy: -449.406 where: short stacking energy: -172.040 Base-Backbone interact. energy: -0.003 local terms energy: -169.003880 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -611.302277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.302277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.366870 (E_RNA) where: Base-Base interactions energy: -453.623 where: short stacking energy: -174.992 Base-Backbone interact. energy: -0.000 local terms energy: -157.743873 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -572.693707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.693707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.295382 (E_RNA) where: Base-Base interactions energy: -418.437 where: short stacking energy: -153.723 Base-Backbone interact. energy: -1.493 local terms energy: -153.516791 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -551.633853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.633853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.792407 (E_RNA) where: Base-Base interactions energy: -411.130 where: short stacking energy: -149.627 Base-Backbone interact. energy: -1.211 local terms energy: -140.451085 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -41.139 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: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -565.327991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.327991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.727998 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -158.383 Base-Backbone interact. energy: 1.293 local terms energy: -144.729618 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -535.443761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.443761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.419625 (E_RNA) where: Base-Base interactions energy: -402.580 where: short stacking energy: -149.572 Base-Backbone interact. energy: 3.668 local terms energy: -137.507573 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -38.488 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: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -530.380992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.380992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.663927 (E_RNA) where: Base-Base interactions energy: -390.239 where: short stacking energy: -144.638 Base-Backbone interact. energy: 0.851 local terms energy: -142.276054 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -512.325684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.325684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.696888 (E_RNA) where: Base-Base interactions energy: -374.548 where: short stacking energy: -137.386 Base-Backbone interact. energy: 0.384 local terms energy: -138.532827 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -38.030 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: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -473.577160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.577160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.037244 (E_RNA) where: Base-Base interactions energy: -361.751 where: short stacking energy: -137.376 Base-Backbone interact. energy: 9.135 local terms energy: -125.421442 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -482.619885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.619885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.074315 (E_RNA) where: Base-Base interactions energy: -370.882 where: short stacking energy: -130.580 Base-Backbone interact. energy: 3.623 local terms energy: -117.816041 where: bonds (distance) C4'-P energy: -10.262 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -615.464989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.464989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.672853 (E_RNA) where: Base-Base interactions energy: -448.167 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.000 local terms energy: -167.505460 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -48.723 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: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -612.349306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.349306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.492527 (E_RNA) where: Base-Base interactions energy: -447.773 where: short stacking energy: -171.829 Base-Backbone interact. energy: -0.010 local terms energy: -164.710095 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -49.626 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: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -585.658286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.658286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.268237 (E_RNA) where: Base-Base interactions energy: -438.008 where: short stacking energy: -162.201 Base-Backbone interact. energy: 0.930 local terms energy: -149.852893 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -559.767789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.767789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.469213 (E_RNA) where: Base-Base interactions energy: -412.121 where: short stacking energy: -149.661 Base-Backbone interact. energy: -0.573 local terms energy: -147.775411 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -565.681588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.681588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.083166 (E_RNA) where: Base-Base interactions energy: -417.864 where: short stacking energy: -153.875 Base-Backbone interact. energy: 1.257 local terms energy: -149.476664 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -537.572523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.572523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.490680 (E_RNA) where: Base-Base interactions energy: -399.362 where: short stacking energy: -152.016 Base-Backbone interact. energy: 0.887 local terms energy: -140.015399 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -535.253903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.253903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.200095 (E_RNA) where: Base-Base interactions energy: -397.196 where: short stacking energy: -146.046 Base-Backbone interact. energy: 2.241 local terms energy: -141.245141 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -507.962116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.962116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.648757 (E_RNA) where: Base-Base interactions energy: -391.065 where: short stacking energy: -139.419 Base-Backbone interact. energy: 2.703 local terms energy: -120.286483 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -38.849 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: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -480.469118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.469118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.177984 (E_RNA) where: Base-Base interactions energy: -374.313 where: short stacking energy: -141.709 Base-Backbone interact. energy: -0.372 local terms energy: -107.493095 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 1.709 (S_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: 238 Temperature: 1.350000 Total energy: -451.077317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.077317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.768069 (E_RNA) where: Base-Base interactions energy: -336.415 where: short stacking energy: -117.387 Base-Backbone interact. energy: 6.064 local terms energy: -125.416916 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -617.854209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.854209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.935186 (E_RNA) where: Base-Base interactions energy: -457.126 where: short stacking energy: -176.069 Base-Backbone interact. energy: -0.000 local terms energy: -161.005376 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -606.229802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.229802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.323814 (E_RNA) where: Base-Base interactions energy: -445.469 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.003 local terms energy: -160.912303 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -571.842428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.842428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.307011 (E_RNA) where: Base-Base interactions energy: -426.753 where: short stacking energy: -153.266 Base-Backbone interact. energy: 2.024 local terms energy: -147.578212 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -39.698 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: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -563.849116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.849116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.233407 (E_RNA) where: Base-Base interactions energy: -427.616 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.474 local terms energy: -136.142995 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -39.444 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: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -556.383593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.383593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.072200 (E_RNA) where: Base-Base interactions energy: -419.222 where: short stacking energy: -154.104 Base-Backbone interact. energy: -1.193 local terms energy: -136.658037 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -514.525506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.525506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.938910 (E_RNA) where: Base-Base interactions energy: -382.525 where: short stacking energy: -132.505 Base-Backbone interact. energy: -0.146 local terms energy: -133.268265 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -532.948308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.948308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.392180 (E_RNA) where: Base-Base interactions energy: -404.356 where: short stacking energy: -152.131 Base-Backbone interact. energy: 1.882 local terms energy: -130.918462 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -40.551 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: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -501.346243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.346243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.035419 (E_RNA) where: Base-Base interactions energy: -378.366 where: short stacking energy: -139.535 Base-Backbone interact. energy: 0.287 local terms energy: -128.956955 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -489.494173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.494173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.389359 (E_RNA) where: Base-Base interactions energy: -383.825 where: short stacking energy: -135.850 Base-Backbone interact. energy: 1.119 local terms energy: -107.683829 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -8.240 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -487.049268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.049268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.410644 (E_RNA) where: Base-Base interactions energy: -357.458 where: short stacking energy: -136.324 Base-Backbone interact. energy: -0.619 local terms energy: -132.334497 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -612.957312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.957312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.073341 (E_RNA) where: Base-Base interactions energy: -451.427 where: short stacking energy: -174.780 Base-Backbone interact. energy: -0.000 local terms energy: -161.753197 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -612.902492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.902492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.998371 (E_RNA) where: Base-Base interactions energy: -457.042 where: short stacking energy: -174.348 Base-Backbone interact. energy: -0.577 local terms energy: -156.004587 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -571.543928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.543928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.852632 (E_RNA) where: Base-Base interactions energy: -416.784 where: short stacking energy: -150.878 Base-Backbone interact. energy: 0.494 local terms energy: -155.563202 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -39.113 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: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -558.427109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.427109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.642685 (E_RNA) where: Base-Base interactions energy: -420.167 where: short stacking energy: -149.061 Base-Backbone interact. energy: 1.119 local terms energy: -139.594044 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -559.590782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.590782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.298049 (E_RNA) where: Base-Base interactions energy: -419.585 where: short stacking energy: -153.332 Base-Backbone interact. energy: -1.538 local terms energy: -139.175219 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -40.113 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: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -513.504335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.504335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.309276 (E_RNA) where: Base-Base interactions energy: -381.414 where: short stacking energy: -138.183 Base-Backbone interact. energy: -0.119 local terms energy: -134.776113 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -537.318045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.318045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.525397 (E_RNA) where: Base-Base interactions energy: -403.624 where: short stacking energy: -148.132 Base-Backbone interact. energy: -1.404 local terms energy: -133.497830 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -527.350007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.350007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.943483 (E_RNA) where: Base-Base interactions energy: -397.282 where: short stacking energy: -146.797 Base-Backbone interact. energy: 1.569 local terms energy: -132.230403 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -481.161289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.161289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.733796 (E_RNA) where: Base-Base interactions energy: -362.480 where: short stacking energy: -135.126 Base-Backbone interact. energy: 2.667 local terms energy: -124.920981 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -490.811776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.811776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.648937 (E_RNA) where: Base-Base interactions energy: -362.970 where: short stacking energy: -133.485 Base-Backbone interact. energy: -0.026 local terms energy: -128.653042 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -38.498 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: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -605.296126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.296126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.382647 (E_RNA) where: Base-Base interactions energy: -443.599 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.001 local terms energy: -161.782691 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -605.417884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.417884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.872006 (E_RNA) where: Base-Base interactions energy: -442.710 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.001 local terms energy: -163.246259 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -573.111284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.111284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.413467 (E_RNA) where: Base-Base interactions energy: -424.228 where: short stacking energy: -155.553 Base-Backbone interact. energy: -0.669 local terms energy: -148.516461 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -38.761 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: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -563.979655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.979655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.868668 (E_RNA) where: Base-Base interactions energy: -418.012 where: short stacking energy: -153.846 Base-Backbone interact. energy: 2.859 local terms energy: -149.715599 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -37.955 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: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -552.426905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.426905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.744845 (E_RNA) where: Base-Base interactions energy: -417.059 where: short stacking energy: -149.610 Base-Backbone interact. energy: 7.422 local terms energy: -143.108050 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -550.074575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.074575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.336766 (E_RNA) where: Base-Base interactions energy: -417.046 where: short stacking energy: -150.975 Base-Backbone interact. energy: -0.437 local terms energy: -132.853501 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -508.050261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.050261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.474906 (E_RNA) where: Base-Base interactions energy: -377.280 where: short stacking energy: -132.740 Base-Backbone interact. energy: 0.309 local terms energy: -132.503908 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -522.488838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.488838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.050102 (E_RNA) where: Base-Base interactions energy: -397.724 where: short stacking energy: -143.642 Base-Backbone interact. energy: 1.581 local terms energy: -126.907129 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -490.610000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.610000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.432615 (E_RNA) where: Base-Base interactions energy: -361.245 where: short stacking energy: -127.034 Base-Backbone interact. energy: -0.547 local terms energy: -131.640476 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -508.415462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.415462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.129547 (E_RNA) where: Base-Base interactions energy: -386.519 where: short stacking energy: -142.705 Base-Backbone interact. energy: 1.307 local terms energy: -123.916718 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -38.613 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: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -609.953500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.953500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.716439 (E_RNA) where: Base-Base interactions energy: -440.654 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.394 local terms energy: -169.667773 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -607.387344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.387344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.660822 (E_RNA) where: Base-Base interactions energy: -442.531 where: short stacking energy: -170.634 Base-Backbone interact. energy: -0.041 local terms energy: -166.102638 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -571.803920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.803920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.326156 (E_RNA) where: Base-Base interactions energy: -416.746 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.561 local terms energy: -155.018388 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -546.530872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.530872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.941771 (E_RNA) where: Base-Base interactions energy: -417.046 where: short stacking energy: -152.461 Base-Backbone interact. energy: 0.726 local terms energy: -130.621705 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -542.917004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.917004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.075213 (E_RNA) where: Base-Base interactions energy: -408.647 where: short stacking energy: -150.495 Base-Backbone interact. energy: 1.027 local terms energy: -139.455473 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -41.953 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: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -543.113787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.113787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.853508 (E_RNA) where: Base-Base interactions energy: -402.415 where: short stacking energy: -152.723 Base-Backbone interact. energy: -1.295 local terms energy: -143.143954 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 3.740 (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: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -523.844861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.844861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.828618 (E_RNA) where: Base-Base interactions energy: -394.115 where: short stacking energy: -142.617 Base-Backbone interact. energy: 3.192 local terms energy: -136.905907 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -42.740 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: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -512.814697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.814697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.027181 (E_RNA) where: Base-Base interactions energy: -378.640 where: short stacking energy: -144.272 Base-Backbone interact. energy: -0.917 local terms energy: -135.469956 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -519.824294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.824294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.307244 (E_RNA) where: Base-Base interactions energy: -397.546 where: short stacking energy: -145.020 Base-Backbone interact. energy: -0.016 local terms energy: -122.745623 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -489.387414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.387414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.423162 (E_RNA) where: Base-Base interactions energy: -373.864 where: short stacking energy: -138.437 Base-Backbone interact. energy: -0.018 local terms energy: -120.540885 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -603.682021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.682021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.987754 (E_RNA) where: Base-Base interactions energy: -446.232 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.001 local terms energy: -157.754208 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -48.294 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: 243 Temperature: 0.950000 Total energy: -578.944023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.944023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.429821 (E_RNA) where: Base-Base interactions energy: -436.223 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.046 local terms energy: -143.159854 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -602.201390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.201390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.376016 (E_RNA) where: Base-Base interactions energy: -444.186 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.001 local terms energy: -159.374054 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -551.868180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.868180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.289209 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -153.712 Base-Backbone interact. energy: -0.498 local terms energy: -132.226240 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -41.793 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: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -550.100469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.100469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.430332 (E_RNA) where: Base-Base interactions energy: -410.036 where: short stacking energy: -149.891 Base-Backbone interact. energy: -0.380 local terms energy: -140.014723 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -558.012179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.012179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.389320 (E_RNA) where: Base-Base interactions energy: -418.385 where: short stacking energy: -157.210 Base-Backbone interact. energy: -0.620 local terms energy: -139.384400 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -548.993415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.993415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.533117 (E_RNA) where: Base-Base interactions energy: -401.823 where: short stacking energy: -151.223 Base-Backbone interact. energy: 0.540 local terms energy: -148.250079 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -38.733 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: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -519.384325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.384325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.280234 (E_RNA) where: Base-Base interactions energy: -394.846 where: short stacking energy: -152.422 Base-Backbone interact. energy: -0.443 local terms energy: -124.991643 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -504.831924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.831924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.789851 (E_RNA) where: Base-Base interactions energy: -377.323 where: short stacking energy: -134.796 Base-Backbone interact. energy: -0.430 local terms energy: -129.037097 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 1.958 (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: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -499.176317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.176317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.969078 (E_RNA) where: Base-Base interactions energy: -373.574 where: short stacking energy: -137.428 Base-Backbone interact. energy: -0.042 local terms energy: -127.353184 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -37.627 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: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -610.404873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.404873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.671819 (E_RNA) where: Base-Base interactions energy: -449.386 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.002 local terms energy: -161.283808 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -578.851201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.851201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.074966 (E_RNA) where: Base-Base interactions energy: -436.253 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.573 local terms energy: -142.249254 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -40.116 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: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -601.995340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.995340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.233547 (E_RNA) where: Base-Base interactions energy: -447.959 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.000 local terms energy: -154.274005 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -50.875 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: 244 Temperature: 1.050000 Total energy: -563.563306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.563306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.868582 (E_RNA) where: Base-Base interactions energy: -420.158 where: short stacking energy: -159.848 Base-Backbone interact. energy: 1.515 local terms energy: -145.225877 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -558.028260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.028260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.761629 (E_RNA) where: Base-Base interactions energy: -410.246 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.380 local terms energy: -148.135749 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -41.585 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: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -540.759934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.759934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.845865 (E_RNA) where: Base-Base interactions energy: -402.885 where: short stacking energy: -149.701 Base-Backbone interact. energy: -0.048 local terms energy: -138.912390 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -535.831848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.831848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.965971 (E_RNA) where: Base-Base interactions energy: -403.998 where: short stacking energy: -143.155 Base-Backbone interact. energy: 0.494 local terms energy: -132.462047 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -519.499689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.499689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.133798 (E_RNA) where: Base-Base interactions energy: -377.904 where: short stacking energy: -144.391 Base-Backbone interact. energy: -0.479 local terms energy: -142.751585 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -511.116208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.116208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.999316 (E_RNA) where: Base-Base interactions energy: -388.739 where: short stacking energy: -147.229 Base-Backbone interact. energy: 1.272 local terms energy: -124.532102 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -39.407 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: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -476.040904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.040904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.007377 (E_RNA) where: Base-Base interactions energy: -377.269 where: short stacking energy: -130.910 Base-Backbone interact. energy: 4.606 local terms energy: -106.344353 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -611.222248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.222248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.380615 (E_RNA) where: Base-Base interactions energy: -452.179 where: short stacking energy: -174.871 Base-Backbone interact. energy: -0.003 local terms energy: -159.198909 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -50.633 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: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -606.090737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.090737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.316052 (E_RNA) where: Base-Base interactions energy: -437.418 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.157 local terms energy: -169.313071 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -567.105398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.105398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.794262 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -153.228 Base-Backbone interact. energy: -1.172 local terms energy: -140.628728 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -558.627482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.627482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.116893 (E_RNA) where: Base-Base interactions energy: -416.616 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.089 local terms energy: -143.411964 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -39.968 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: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -564.607338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.607338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.871422 (E_RNA) where: Base-Base interactions energy: -407.579 where: short stacking energy: -152.677 Base-Backbone interact. energy: -1.431 local terms energy: -155.861315 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -543.866138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.866138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.442317 (E_RNA) where: Base-Base interactions energy: -406.204 where: short stacking energy: -146.974 Base-Backbone interact. energy: 1.214 local terms energy: -139.451659 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -535.259885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.259885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.004170 (E_RNA) where: Base-Base interactions energy: -391.767 where: short stacking energy: -144.670 Base-Backbone interact. energy: 3.082 local terms energy: -147.318826 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -39.414 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: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -536.164554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.164554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.074849 (E_RNA) where: Base-Base interactions energy: -403.884 where: short stacking energy: -146.848 Base-Backbone interact. energy: -0.200 local terms energy: -133.990743 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 1.910 (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: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -519.114508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.114508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.843718 (E_RNA) where: Base-Base interactions energy: -390.052 where: short stacking energy: -143.606 Base-Backbone interact. energy: 0.627 local terms energy: -130.733068 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -498.620639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.620639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.682919 (E_RNA) where: Base-Base interactions energy: -375.975 where: short stacking energy: -134.717 Base-Backbone interact. energy: -0.024 local terms energy: -123.683595 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -611.055476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.055476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.338040 (E_RNA) where: Base-Base interactions energy: -445.135 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.001 local terms energy: -166.202873 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -50.170 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: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -609.281675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.281675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.394103 (E_RNA) where: Base-Base interactions energy: -443.561 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.003 local terms energy: -165.829797 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -51.066 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: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -569.584902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.584902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.430916 (E_RNA) where: Base-Base interactions energy: -429.964 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.614 local terms energy: -139.852472 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -42.002 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: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -583.482756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.482756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.827332 (E_RNA) where: Base-Base interactions energy: -435.006 where: short stacking energy: -160.489 Base-Backbone interact. energy: 0.407 local terms energy: -149.228146 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -554.368101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.368101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.270260 (E_RNA) where: Base-Base interactions energy: -425.414 where: short stacking energy: -156.915 Base-Backbone interact. energy: 6.601 local terms energy: -136.457275 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -38.002 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: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -553.725311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.725311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.036917 (E_RNA) where: Base-Base interactions energy: -416.157 where: short stacking energy: -148.928 Base-Backbone interact. energy: 0.090 local terms energy: -137.969307 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -527.589180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.589180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.135330 (E_RNA) where: Base-Base interactions energy: -397.418 where: short stacking energy: -142.656 Base-Backbone interact. energy: -1.873 local terms energy: -129.844733 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -526.411395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.411395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.304461 (E_RNA) where: Base-Base interactions energy: -404.286 where: short stacking energy: -144.311 Base-Backbone interact. energy: 1.610 local terms energy: -124.628621 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -38.213 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: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -520.079135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.079135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.965834 (E_RNA) where: Base-Base interactions energy: -383.644 where: short stacking energy: -138.416 Base-Backbone interact. energy: -0.070 local terms energy: -137.252344 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -40.573 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: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -486.004274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.004274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.777266 (E_RNA) where: Base-Base interactions energy: -369.580 where: short stacking energy: -143.013 Base-Backbone interact. energy: -0.388 local terms energy: -119.809567 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -608.668395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.668395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.732872 (E_RNA) where: Base-Base interactions energy: -445.493 where: short stacking energy: -173.119 Base-Backbone interact. energy: -0.008 local terms energy: -163.231513 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -616.200860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.200860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.393319 (E_RNA) where: Base-Base interactions energy: -446.016 where: short stacking energy: -174.407 Base-Backbone interact. energy: -0.312 local terms energy: -170.064837 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -52.027 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: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -573.809039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.809039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.643881 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.912 local terms energy: -148.557100 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -41.533 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: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -569.161454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.161454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.838257 (E_RNA) where: Base-Base interactions energy: -418.469 where: short stacking energy: -157.077 Base-Backbone interact. energy: 0.897 local terms energy: -152.265947 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -564.557649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.557649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.013145 (E_RNA) where: Base-Base interactions energy: -419.718 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.305 local terms energy: -144.989312 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -539.510487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.510487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.291315 (E_RNA) where: Base-Base interactions energy: -412.195 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.049 local terms energy: -130.046921 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -39.499 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: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -538.386504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.386504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.140917 (E_RNA) where: Base-Base interactions energy: -400.232 where: short stacking energy: -146.952 Base-Backbone interact. energy: -0.292 local terms energy: -138.616850 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -541.370563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.370563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.997993 (E_RNA) where: Base-Base interactions energy: -400.339 where: short stacking energy: -145.873 Base-Backbone interact. energy: -0.060 local terms energy: -141.598770 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -40.902 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: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -517.822914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.822914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.015378 (E_RNA) where: Base-Base interactions energy: -391.890 where: short stacking energy: -143.039 Base-Backbone interact. energy: -0.397 local terms energy: -128.728571 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -483.983450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.983450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.125732 (E_RNA) where: Base-Base interactions energy: -369.340 where: short stacking energy: -138.523 Base-Backbone interact. energy: -1.336 local terms energy: -116.449467 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -619.178379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.178379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.178379 (E_RNA) where: Base-Base interactions energy: -452.883 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.126 local terms energy: -166.183343 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -611.399651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.399651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.663808 (E_RNA) where: Base-Base interactions energy: -446.434 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.000 local terms energy: -165.229066 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -49.642 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: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -571.385203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.385203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.995396 (E_RNA) where: Base-Base interactions energy: -423.457 where: short stacking energy: -156.101 Base-Backbone interact. energy: 1.866 local terms energy: -150.404260 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -556.884443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.884443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.347999 (E_RNA) where: Base-Base interactions energy: -420.806 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.384 local terms energy: -137.663611 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -550.113744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.113744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.190850 (E_RNA) where: Base-Base interactions energy: -399.430 where: short stacking energy: -148.711 Base-Backbone interact. energy: -0.705 local terms energy: -151.055938 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -40.388 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: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -550.148376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.148376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.459190 (E_RNA) where: Base-Base interactions energy: -413.442 where: short stacking energy: -157.501 Base-Backbone interact. energy: -1.387 local terms energy: -137.630072 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -536.987166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.987166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.877549 (E_RNA) where: Base-Base interactions energy: -399.978 where: short stacking energy: -145.822 Base-Backbone interact. energy: 0.915 local terms energy: -138.814172 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -528.353754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.353754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.002475 (E_RNA) where: Base-Base interactions energy: -402.025 where: short stacking energy: -146.190 Base-Backbone interact. energy: 1.949 local terms energy: -128.926159 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -39.759 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: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -502.404325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.404325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.448425 (E_RNA) where: Base-Base interactions energy: -379.228 where: short stacking energy: -137.614 Base-Backbone interact. energy: -1.546 local terms energy: -123.674485 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -492.001344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.001344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.545955 (E_RNA) where: Base-Base interactions energy: -378.216 where: short stacking energy: -140.560 Base-Backbone interact. energy: 4.336 local terms energy: -122.665658 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -616.241219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.241219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.415999 (E_RNA) where: Base-Base interactions energy: -447.483 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.001 local terms energy: -169.319297 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -600.746260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.746260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.218715 (E_RNA) where: Base-Base interactions energy: -439.821 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.290 local terms energy: -162.059146 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -570.797708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.797708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.112222 (E_RNA) where: Base-Base interactions energy: -420.825 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.073 local terms energy: -150.214145 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -556.402185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.402185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.658561 (E_RNA) where: Base-Base interactions energy: -420.401 where: short stacking energy: -155.038 Base-Backbone interact. energy: -0.683 local terms energy: -135.574644 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -545.908317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.908317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.404472 (E_RNA) where: Base-Base interactions energy: -402.363 where: short stacking energy: -148.854 Base-Backbone interact. energy: -1.526 local terms energy: -143.789662 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -536.013861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.013861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.619905 (E_RNA) where: Base-Base interactions energy: -403.627 where: short stacking energy: -149.483 Base-Backbone interact. energy: -0.140 local terms energy: -132.852974 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -524.852964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.852964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.881114 (E_RNA) where: Base-Base interactions energy: -400.104 where: short stacking energy: -150.831 Base-Backbone interact. energy: -2.000 local terms energy: -124.776908 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -530.790505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.790505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.375434 (E_RNA) where: Base-Base interactions energy: -396.324 where: short stacking energy: -147.245 Base-Backbone interact. energy: 0.323 local terms energy: -136.375062 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -498.475024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.475024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.884042 (E_RNA) where: Base-Base interactions energy: -385.211 where: short stacking energy: -142.582 Base-Backbone interact. energy: 2.686 local terms energy: -117.358259 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -489.817948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.817948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.890795 (E_RNA) where: Base-Base interactions energy: -373.529 where: short stacking energy: -129.733 Base-Backbone interact. energy: -0.036 local terms energy: -120.326151 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -35.519 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: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -611.919480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.919480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.168081 (E_RNA) where: Base-Base interactions energy: -439.212 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.324 local terms energy: -172.631428 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -50.377 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: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -607.963722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.963722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.055213 (E_RNA) where: Base-Base interactions energy: -445.045 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.008 local terms energy: -164.468277 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -570.557795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.557795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.057208 (E_RNA) where: Base-Base interactions energy: -418.974 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.060 local terms energy: -152.023390 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -551.646318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.646318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.162558 (E_RNA) where: Base-Base interactions energy: -401.036 where: short stacking energy: -150.177 Base-Backbone interact. energy: -0.489 local terms energy: -150.637961 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -557.629329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.629329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.516707 (E_RNA) where: Base-Base interactions energy: -416.394 where: short stacking energy: -152.876 Base-Backbone interact. energy: -0.112 local terms energy: -142.010896 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -532.069907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.069907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.690421 (E_RNA) where: Base-Base interactions energy: -402.905 where: short stacking energy: -148.112 Base-Backbone interact. energy: -0.109 local terms energy: -129.676673 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -537.102162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.102162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.731077 (E_RNA) where: Base-Base interactions energy: -398.181 where: short stacking energy: -145.881 Base-Backbone interact. energy: 1.059 local terms energy: -140.608945 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -531.573234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.573234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.411989 (E_RNA) where: Base-Base interactions energy: -396.470 where: short stacking energy: -144.487 Base-Backbone interact. energy: -0.968 local terms energy: -134.973606 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -511.846429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.846429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.595174 (E_RNA) where: Base-Base interactions energy: -388.390 where: short stacking energy: -150.109 Base-Backbone interact. energy: -0.746 local terms energy: -126.458865 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -487.976835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.976835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.982711 (E_RNA) where: Base-Base interactions energy: -361.290 where: short stacking energy: -139.565 Base-Backbone interact. energy: -0.840 local terms energy: -131.853412 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -618.868282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.868282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.945509 (E_RNA) where: Base-Base interactions energy: -447.695 where: short stacking energy: -174.420 Base-Backbone interact. energy: -0.001 local terms energy: -171.249955 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -582.854341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.854341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.188224 (E_RNA) where: Base-Base interactions energy: -432.962 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.674 local terms energy: -149.552603 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -598.095761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.095761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.641838 (E_RNA) where: Base-Base interactions energy: -446.189 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.004 local terms energy: -152.448575 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -548.945764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.945764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.458602 (E_RNA) where: Base-Base interactions energy: -413.045 where: short stacking energy: -147.734 Base-Backbone interact. energy: -0.286 local terms energy: -136.127862 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -39.242 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -542.689235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.689235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.280844 (E_RNA) where: Base-Base interactions energy: -407.468 where: short stacking energy: -143.864 Base-Backbone interact. energy: 5.148 local terms energy: -140.995755 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -535.430280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.430280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.330309 (E_RNA) where: Base-Base interactions energy: -406.607 where: short stacking energy: -145.585 Base-Backbone interact. energy: 0.508 local terms energy: -130.231637 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -39.135 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: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -523.038390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.038390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.794746 (E_RNA) where: Base-Base interactions energy: -394.099 where: short stacking energy: -143.605 Base-Backbone interact. energy: -0.088 local terms energy: -130.607990 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -38.427 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: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -505.236517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.236517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.413260 (E_RNA) where: Base-Base interactions energy: -382.009 where: short stacking energy: -142.719 Base-Backbone interact. energy: -0.774 local terms energy: -125.630156 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 3.177 (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: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -508.617672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.617672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.885313 (E_RNA) where: Base-Base interactions energy: -377.454 where: short stacking energy: -136.161 Base-Backbone interact. energy: -0.548 local terms energy: -132.882988 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -484.707775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.707775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.689874 (E_RNA) where: Base-Base interactions energy: -374.223 where: short stacking energy: -137.211 Base-Backbone interact. energy: -0.726 local terms energy: -112.740426 where: bonds (distance) C4'-P energy: -9.460 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -36.065 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: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -613.084526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.084526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.459984 (E_RNA) where: Base-Base interactions energy: -446.784 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.394 local terms energy: -166.281385 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -50.120 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: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -581.327057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.327057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.697419 (E_RNA) where: Base-Base interactions energy: -438.315 where: short stacking energy: -165.705 Base-Backbone interact. energy: 0.145 local terms energy: -143.527321 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -570.446277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.446277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.014892 (E_RNA) where: Base-Base interactions energy: -423.852 where: short stacking energy: -151.250 Base-Backbone interact. energy: -1.307 local terms energy: -145.855865 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -591.911006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.911006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.334535 (E_RNA) where: Base-Base interactions energy: -442.709 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.043 local terms energy: -149.582133 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -541.500314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.500314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.064177 (E_RNA) where: Base-Base interactions energy: -396.784 where: short stacking energy: -147.271 Base-Backbone interact. energy: -0.589 local terms energy: -145.691531 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -547.020216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.020216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.994690 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -145.302 Base-Backbone interact. energy: -0.068 local terms energy: -137.748726 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -513.610312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.610312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.574182 (E_RNA) where: Base-Base interactions energy: -395.681 where: short stacking energy: -149.654 Base-Backbone interact. energy: 0.708 local terms energy: -120.601954 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -526.145971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.145971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.909833 (E_RNA) where: Base-Base interactions energy: -387.149 where: short stacking energy: -142.795 Base-Backbone interact. energy: -0.044 local terms energy: -139.716553 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -515.462681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.462681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.440829 (E_RNA) where: Base-Base interactions energy: -388.342 where: short stacking energy: -145.710 Base-Backbone interact. energy: -0.212 local terms energy: -128.887243 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -481.511339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.511339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.973475 (E_RNA) where: Base-Base interactions energy: -369.842 where: short stacking energy: -134.280 Base-Backbone interact. energy: 0.201 local terms energy: -113.332041 where: bonds (distance) C4'-P energy: -9.660 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -33.989 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: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -607.871299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.871299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.406408 (E_RNA) where: Base-Base interactions energy: -446.499 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.002 local terms energy: -161.905153 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -50.266 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: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -590.182419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.182419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.727563 (E_RNA) where: Base-Base interactions energy: -437.055 where: short stacking energy: -162.000 Base-Backbone interact. energy: -1.132 local terms energy: -152.540278 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -39.225 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: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -572.149044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.149044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.654215 (E_RNA) where: Base-Base interactions energy: -425.516 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.165 local terms energy: -146.973985 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -41.784 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: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -549.168506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.168506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.486319 (E_RNA) where: Base-Base interactions energy: -403.368 where: short stacking energy: -147.888 Base-Backbone interact. energy: -0.029 local terms energy: -146.088741 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -604.994371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.994371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.214663 (E_RNA) where: Base-Base interactions energy: -445.085 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.007 local terms energy: -160.122047 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -49.670 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: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -523.354775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.354775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.700277 (E_RNA) where: Base-Base interactions energy: -392.814 where: short stacking energy: -143.130 Base-Backbone interact. energy: 0.818 local terms energy: -134.704675 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -541.239245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.239245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.641807 (E_RNA) where: Base-Base interactions energy: -406.179 where: short stacking energy: -147.066 Base-Backbone interact. energy: -0.470 local terms energy: -134.993172 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -42.148 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: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -517.471913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.471913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.353018 (E_RNA) where: Base-Base interactions energy: -383.642 where: short stacking energy: -138.878 Base-Backbone interact. energy: -1.648 local terms energy: -134.063356 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -41.180 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: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -505.849269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.849269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.920195 (E_RNA) where: Base-Base interactions energy: -389.774 where: short stacking energy: -148.291 Base-Backbone interact. energy: -0.015 local terms energy: -117.131410 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -484.043896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.043896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.013480 (E_RNA) where: Base-Base interactions energy: -366.771 where: short stacking energy: -137.324 Base-Backbone interact. energy: -1.043 local terms energy: -120.199303 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -616.055220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.055220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.162613 (E_RNA) where: Base-Base interactions energy: -445.285 where: short stacking energy: -171.063 Base-Backbone interact. energy: -0.001 local terms energy: -170.876774 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -51.937 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: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -586.068809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.068809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.347696 (E_RNA) where: Base-Base interactions energy: -431.158 where: short stacking energy: -156.027 Base-Backbone interact. energy: 0.316 local terms energy: -155.505448 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -577.885185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.885185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.115348 (E_RNA) where: Base-Base interactions energy: -434.106 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.951 local terms energy: -143.058531 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -40.207 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: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -546.484861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.484861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.679369 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -147.652 Base-Backbone interact. energy: 3.582 local terms energy: -144.630456 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -583.914159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.914159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.230405 (E_RNA) where: Base-Base interactions energy: -433.025 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.003 local terms energy: -151.302022 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -532.061250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.061250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.080134 (E_RNA) where: Base-Base interactions energy: -385.715 where: short stacking energy: -145.962 Base-Backbone interact. energy: 0.597 local terms energy: -147.962007 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -37.553 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: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -523.969525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.969525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.150192 (E_RNA) where: Base-Base interactions energy: -408.835 where: short stacking energy: -148.494 Base-Backbone interact. energy: -0.428 local terms energy: -121.886815 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 7.181 (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: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -530.227092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.227092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.691228 (E_RNA) where: Base-Base interactions energy: -400.513 where: short stacking energy: -148.290 Base-Backbone interact. energy: 3.254 local terms energy: -133.431500 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -495.517848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.517848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.325846 (E_RNA) where: Base-Base interactions energy: -371.412 where: short stacking energy: -130.792 Base-Backbone interact. energy: -0.365 local terms energy: -126.548450 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 2.808 (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: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -488.271752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.271752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.579962 (E_RNA) where: Base-Base interactions energy: -362.526 where: short stacking energy: -134.310 Base-Backbone interact. energy: -0.074 local terms energy: -127.979923 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -33.726 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: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -612.274301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.274301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.460249 (E_RNA) where: Base-Base interactions energy: -445.073 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.041 local terms energy: -167.346017 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -51.286 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: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -579.834109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.834109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.417537 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.391 local terms energy: -160.801824 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -40.757 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: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -565.908858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.908858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.984834 (E_RNA) where: Base-Base interactions energy: -419.367 where: short stacking energy: -148.029 Base-Backbone interact. energy: 1.161 local terms energy: -147.778274 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -38.622 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: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -591.690535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.690535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.065331 (E_RNA) where: Base-Base interactions energy: -428.333 where: short stacking energy: -158.620 Base-Backbone interact. energy: -0.000 local terms energy: -163.732235 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -51.412 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: 255 Temperature: 1.100000 Total energy: -553.373157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.373157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.663185 (E_RNA) where: Base-Base interactions energy: -422.213 where: short stacking energy: -158.260 Base-Backbone interact. energy: 1.528 local terms energy: -132.978252 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -523.523019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.523019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.392169 (E_RNA) where: Base-Base interactions energy: -386.738 where: short stacking energy: -139.193 Base-Backbone interact. energy: 1.347 local terms energy: -140.000557 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -532.654358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.654358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.464912 (E_RNA) where: Base-Base interactions energy: -395.444 where: short stacking energy: -145.731 Base-Backbone interact. energy: 0.150 local terms energy: -141.171168 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -532.120293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.120293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.558451 (E_RNA) where: Base-Base interactions energy: -399.144 where: short stacking energy: -145.700 Base-Backbone interact. energy: -0.128 local terms energy: -133.285868 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -494.636581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.636581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.593131 (E_RNA) where: Base-Base interactions energy: -377.530 where: short stacking energy: -136.310 Base-Backbone interact. energy: 0.676 local terms energy: -118.738453 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -34.977 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: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -485.150948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.150948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.992914 (E_RNA) where: Base-Base interactions energy: -369.872 where: short stacking energy: -136.401 Base-Backbone interact. energy: 1.878 local terms energy: -122.998596 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 5.842 (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: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -611.522390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.522390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.780725 (E_RNA) where: Base-Base interactions energy: -447.577 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.133 local terms energy: -164.070421 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -49.249 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: 256 Temperature: 0.950000 Total energy: -569.883269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.883269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.348960 (E_RNA) where: Base-Base interactions energy: -422.472 where: short stacking energy: -157.688 Base-Backbone interact. energy: 0.637 local terms energy: -148.513399 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -40.397 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -602.825422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.825422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.305982 (E_RNA) where: Base-Base interactions energy: -441.504 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.002 local terms energy: -161.800260 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -50.011 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: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -561.578342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.578342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.813434 (E_RNA) where: Base-Base interactions energy: -412.329 where: short stacking energy: -151.751 Base-Backbone interact. energy: 2.279 local terms energy: -151.763520 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -535.284579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.284579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.856026 (E_RNA) where: Base-Base interactions energy: -404.146 where: short stacking energy: -149.966 Base-Backbone interact. energy: -0.681 local terms energy: -131.029836 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -37.258 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: 256 Temperature: 1.150000 Total energy: -545.748358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.748358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.093279 (E_RNA) where: Base-Base interactions energy: -403.709 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.017 local terms energy: -142.367338 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -41.036 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: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -537.110966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.110966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.676865 (E_RNA) where: Base-Base interactions energy: -410.800 where: short stacking energy: -148.468 Base-Backbone interact. energy: -3.337 local terms energy: -123.539903 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -39.407 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: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -527.041775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.041775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.472521 (E_RNA) where: Base-Base interactions energy: -393.821 where: short stacking energy: -144.887 Base-Backbone interact. energy: 0.191 local terms energy: -133.842384 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -501.422927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.422927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.302654 (E_RNA) where: Base-Base interactions energy: -368.167 where: short stacking energy: -140.815 Base-Backbone interact. energy: 0.057 local terms energy: -136.192114 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 2.880 (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: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -489.200544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.200544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.058197 (E_RNA) where: Base-Base interactions energy: -373.650 where: short stacking energy: -131.157 Base-Backbone interact. energy: 0.576 local terms energy: -117.984601 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -615.383455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.383455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.522092 (E_RNA) where: Base-Base interactions energy: -450.807 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.001 local terms energy: -164.714554 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -610.772408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.772408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.971347 (E_RNA) where: Base-Base interactions energy: -449.391 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.000 local terms energy: -161.580644 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -51.529 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: 257 Temperature: 1.000000 Total energy: -575.601144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.601144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.954510 (E_RNA) where: Base-Base interactions energy: -419.956 where: short stacking energy: -157.826 Base-Backbone interact. energy: 1.035 local terms energy: -157.033795 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -36.593 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: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -553.504305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.504305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.565224 (E_RNA) where: Base-Base interactions energy: -415.602 where: short stacking energy: -146.593 Base-Backbone interact. energy: -0.591 local terms energy: -137.372387 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -560.170655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.170655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.817536 (E_RNA) where: Base-Base interactions energy: -417.227 where: short stacking energy: -152.992 Base-Backbone interact. energy: 0.899 local terms energy: -144.489927 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -529.759505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.759505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.135954 (E_RNA) where: Base-Base interactions energy: -402.778 where: short stacking energy: -146.287 Base-Backbone interact. energy: -0.920 local terms energy: -126.437805 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -39.087 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: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -532.316358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.316358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.189901 (E_RNA) where: Base-Base interactions energy: -405.933 where: short stacking energy: -152.231 Base-Backbone interact. energy: 3.046 local terms energy: -130.303293 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -41.857 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: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -530.152067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.152067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.120792 (E_RNA) where: Base-Base interactions energy: -394.909 where: short stacking energy: -148.414 Base-Backbone interact. energy: 0.854 local terms energy: -137.066911 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -504.234581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.234581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.102674 (E_RNA) where: Base-Base interactions energy: -380.191 where: short stacking energy: -140.594 Base-Backbone interact. energy: -0.502 local terms energy: -124.409204 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -36.837 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: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -498.842807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.842807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.724861 (E_RNA) where: Base-Base interactions energy: -377.109 where: short stacking energy: -138.843 Base-Backbone interact. energy: -0.084 local terms energy: -124.532752 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -610.346654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.346654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.526819 (E_RNA) where: Base-Base interactions energy: -449.105 where: short stacking energy: -172.909 Base-Backbone interact. energy: -0.298 local terms energy: -161.123401 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -51.299 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: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -607.616227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.616227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.964090 (E_RNA) where: Base-Base interactions energy: -446.729 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.023 local terms energy: -161.212066 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -48.864 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: 258 Temperature: 1.000000 Total energy: -570.878408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.878408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.137342 (E_RNA) where: Base-Base interactions energy: -424.114 where: short stacking energy: -158.018 Base-Backbone interact. energy: -1.461 local terms energy: -145.562012 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -40.687 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: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -556.124005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.124005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.803351 (E_RNA) where: Base-Base interactions energy: -416.524 where: short stacking energy: -150.817 Base-Backbone interact. energy: -0.387 local terms energy: -140.892237 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -541.372287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.372287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.399850 (E_RNA) where: Base-Base interactions energy: -410.834 where: short stacking energy: -150.899 Base-Backbone interact. energy: 0.287 local terms energy: -132.852092 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -549.175380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.175380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.561431 (E_RNA) where: Base-Base interactions energy: -410.277 where: short stacking energy: -146.418 Base-Backbone interact. energy: 0.078 local terms energy: -139.362459 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -38.456 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: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -550.743160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.743160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.955837 (E_RNA) where: Base-Base interactions energy: -414.420 where: short stacking energy: -153.135 Base-Backbone interact. energy: 1.774 local terms energy: -139.478095 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -529.695118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.695118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.138987 (E_RNA) where: Base-Base interactions energy: -396.827 where: short stacking energy: -149.149 Base-Backbone interact. energy: -0.193 local terms energy: -133.118702 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -44.561 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: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -479.742787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.742787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.500542 (E_RNA) where: Base-Base interactions energy: -357.942 where: short stacking energy: -141.323 Base-Backbone interact. energy: 0.467 local terms energy: -128.025762 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -487.270624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.270624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.117427 (E_RNA) where: Base-Base interactions energy: -376.332 where: short stacking energy: -139.056 Base-Backbone interact. energy: 5.020 local terms energy: -118.805398 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -34.129 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: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -620.522094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.522094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.850089 (E_RNA) where: Base-Base interactions energy: -449.916 where: short stacking energy: -178.714 Base-Backbone interact. energy: -0.281 local terms energy: -170.653644 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -49.621 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: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -567.866741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.866741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.174100 (E_RNA) where: Base-Base interactions energy: -431.109 where: short stacking energy: -157.397 Base-Backbone interact. energy: 1.383 local terms energy: -138.448483 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -596.980383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.980383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.069829 (E_RNA) where: Base-Base interactions energy: -438.562 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.012 local terms energy: -158.495367 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -48.325 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: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -541.394236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.394236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.971426 (E_RNA) where: Base-Base interactions energy: -404.817 where: short stacking energy: -154.870 Base-Backbone interact. energy: -1.175 local terms energy: -135.979368 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -552.859423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.859423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.396836 (E_RNA) where: Base-Base interactions energy: -404.920 where: short stacking energy: -145.739 Base-Backbone interact. energy: 0.089 local terms energy: -148.565600 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -533.888035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.888035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.170055 (E_RNA) where: Base-Base interactions energy: -402.174 where: short stacking energy: -141.748 Base-Backbone interact. energy: 0.461 local terms energy: -135.508728 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -520.582781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.582781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.612478 (E_RNA) where: Base-Base interactions energy: -395.934 where: short stacking energy: -145.264 Base-Backbone interact. energy: 0.110 local terms energy: -125.788463 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -539.609286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.609286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.107964 (E_RNA) where: Base-Base interactions energy: -401.476 where: short stacking energy: -147.066 Base-Backbone interact. energy: -0.516 local terms energy: -138.116488 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -41.505 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: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -503.485123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.485123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.937590 (E_RNA) where: Base-Base interactions energy: -387.202 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.018 local terms energy: -121.717515 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -485.683605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.683605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.563389 (E_RNA) where: Base-Base interactions energy: -358.922 where: short stacking energy: -133.930 Base-Backbone interact. energy: -0.308 local terms energy: -131.333798 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -609.025498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.025498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.202859 (E_RNA) where: Base-Base interactions energy: -448.055 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.003 local terms energy: -161.145160 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -574.970849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.970849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.074099 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -156.638 Base-Backbone interact. energy: 2.364 local terms energy: -145.056256 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -605.745340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.745340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.831005 (E_RNA) where: Base-Base interactions energy: -443.595 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.003 local terms energy: -162.233096 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -557.389291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.389291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.757734 (E_RNA) where: Base-Base interactions energy: -413.943 where: short stacking energy: -146.623 Base-Backbone interact. energy: -1.258 local terms energy: -142.556870 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -542.732687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.732687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.976626 (E_RNA) where: Base-Base interactions energy: -401.980 where: short stacking energy: -142.720 Base-Backbone interact. energy: 0.248 local terms energy: -146.588432 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -537.772656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.772656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.383282 (E_RNA) where: Base-Base interactions energy: -407.271 where: short stacking energy: -149.842 Base-Backbone interact. energy: -0.557 local terms energy: -131.555079 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -41.041 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: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -526.589515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.589515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.535167 (E_RNA) where: Base-Base interactions energy: -396.710 where: short stacking energy: -143.447 Base-Backbone interact. energy: -0.156 local terms energy: -130.668690 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -512.067143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.067143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.289962 (E_RNA) where: Base-Base interactions energy: -394.826 where: short stacking energy: -143.196 Base-Backbone interact. energy: 0.172 local terms energy: -118.635680 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -36.040 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: 260 Temperature: 1.300000 Total energy: -487.182559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.182559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.721079 (E_RNA) where: Base-Base interactions energy: -353.428 where: short stacking energy: -130.718 Base-Backbone interact. energy: -0.391 local terms energy: -136.902081 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -461.717903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.717903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.258686 (E_RNA) where: Base-Base interactions energy: -332.526 where: short stacking energy: -130.229 Base-Backbone interact. energy: -0.301 local terms energy: -135.431657 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -616.037443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.037443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.297233 (E_RNA) where: Base-Base interactions energy: -454.808 where: short stacking energy: -176.108 Base-Backbone interact. energy: -0.000 local terms energy: -161.488994 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -51.335 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: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -609.749763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.749763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.906281 (E_RNA) where: Base-Base interactions energy: -442.076 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.000 local terms energy: -167.830032 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -50.585 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: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -584.315664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.315664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.470131 (E_RNA) where: Base-Base interactions energy: -437.780 where: short stacking energy: -159.728 Base-Backbone interact. energy: 0.119 local terms energy: -146.809236 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -552.446673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.446673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.896074 (E_RNA) where: Base-Base interactions energy: -412.788 where: short stacking energy: -151.121 Base-Backbone interact. energy: 0.867 local terms energy: -140.975378 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -39.397 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: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -539.079709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.079709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.591333 (E_RNA) where: Base-Base interactions energy: -397.898 where: short stacking energy: -147.711 Base-Backbone interact. energy: -0.731 local terms energy: -140.962820 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -543.107987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.107987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.631145 (E_RNA) where: Base-Base interactions energy: -406.190 where: short stacking energy: -149.156 Base-Backbone interact. energy: 0.992 local terms energy: -138.433202 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -550.061650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.061650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.733412 (E_RNA) where: Base-Base interactions energy: -418.091 where: short stacking energy: -151.531 Base-Backbone interact. energy: 1.745 local terms energy: -134.387924 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -44.278 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: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -516.374184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.374184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.657204 (E_RNA) where: Base-Base interactions energy: -381.726 where: short stacking energy: -143.110 Base-Backbone interact. energy: -0.242 local terms energy: -135.688654 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -520.866003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.866003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.363607 (E_RNA) where: Base-Base interactions energy: -399.464 where: short stacking energy: -151.550 Base-Backbone interact. energy: 0.882 local terms energy: -122.781582 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -475.736109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.736109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.822348 (E_RNA) where: Base-Base interactions energy: -359.335 where: short stacking energy: -134.623 Base-Backbone interact. energy: -1.036 local terms energy: -118.451055 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 3.086 (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: 262 Temperature: 0.900000 Total energy: -615.215319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.215319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.218616 (E_RNA) where: Base-Base interactions energy: -448.570 where: short stacking energy: -171.042 Base-Backbone interact. energy: -0.122 local terms energy: -166.526883 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -608.435170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.435170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.821209 (E_RNA) where: Base-Base interactions energy: -449.334 where: short stacking energy: -170.946 Base-Backbone interact. energy: -0.003 local terms energy: -161.387406 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -557.333280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.333280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.355258 (E_RNA) where: Base-Base interactions energy: -423.163 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.652 local terms energy: -134.540445 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -38.349 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: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -560.530164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.530164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.879498 (E_RNA) where: Base-Base interactions energy: -423.896 where: short stacking energy: -157.882 Base-Backbone interact. energy: 0.349 local terms energy: -137.332690 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -559.477515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.477515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.749124 (E_RNA) where: Base-Base interactions energy: -419.035 where: short stacking energy: -154.888 Base-Backbone interact. energy: 2.694 local terms energy: -143.408677 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -535.664199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.664199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.601274 (E_RNA) where: Base-Base interactions energy: -393.846 where: short stacking energy: -141.462 Base-Backbone interact. energy: 1.504 local terms energy: -145.479573 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -557.764857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.764857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.434947 (E_RNA) where: Base-Base interactions energy: -418.393 where: short stacking energy: -162.928 Base-Backbone interact. energy: 0.071 local terms energy: -140.112791 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -49.225 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: 262 Temperature: 1.250000 Total energy: -500.905691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.905691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.227817 (E_RNA) where: Base-Base interactions energy: -362.539 where: short stacking energy: -131.645 Base-Backbone interact. energy: -0.386 local terms energy: -139.302804 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -34.533 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: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -470.746007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.746007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.362915 (E_RNA) where: Base-Base interactions energy: -351.628 where: short stacking energy: -125.162 Base-Backbone interact. energy: -1.329 local terms energy: -124.405483 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -518.213221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.213221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.129782 (E_RNA) where: Base-Base interactions energy: -386.454 where: short stacking energy: -149.381 Base-Backbone interact. energy: 0.238 local terms energy: -132.913830 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -38.530 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: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -609.246281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.246281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.440027 (E_RNA) where: Base-Base interactions energy: -451.291 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.136 local terms energy: -158.013569 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -50.129 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: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -602.068606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.068606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.644273 (E_RNA) where: Base-Base interactions energy: -448.152 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.003 local terms energy: -154.489446 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -48.642 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: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -557.024447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.024447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.841157 (E_RNA) where: Base-Base interactions energy: -414.119 where: short stacking energy: -151.299 Base-Backbone interact. energy: 4.113 local terms energy: -147.835577 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -567.118018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.118018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.308265 (E_RNA) where: Base-Base interactions energy: -418.601 where: short stacking energy: -149.341 Base-Backbone interact. energy: -0.519 local terms energy: -148.188635 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -38.431 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: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -540.759681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.759681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.675819 (E_RNA) where: Base-Base interactions energy: -404.011 where: short stacking energy: -145.562 Base-Backbone interact. energy: 1.601 local terms energy: -139.265286 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -569.766016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.766016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.290068 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -159.727 Base-Backbone interact. energy: -0.041 local terms energy: -154.615816 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -524.188000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.188000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.441043 (E_RNA) where: Base-Base interactions energy: -389.784 where: short stacking energy: -139.771 Base-Backbone interact. energy: -0.889 local terms energy: -136.768239 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -507.228747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.228747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.073578 (E_RNA) where: Base-Base interactions energy: -381.894 where: short stacking energy: -138.525 Base-Backbone interact. energy: -1.071 local terms energy: -128.108916 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 3.845 (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: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -489.296526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.296526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.005155 (E_RNA) where: Base-Base interactions energy: -371.531 where: short stacking energy: -133.344 Base-Backbone interact. energy: 2.137 local terms energy: -121.610939 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -499.089134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.089134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.909369 (E_RNA) where: Base-Base interactions energy: -372.896 where: short stacking energy: -133.749 Base-Backbone interact. energy: 0.011 local terms energy: -129.024075 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -617.943569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.943569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.012532 (E_RNA) where: Base-Base interactions energy: -453.210 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.123 local terms energy: -164.699022 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -605.628104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.628104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.806009 (E_RNA) where: Base-Base interactions energy: -445.168 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.005 local terms energy: -160.632834 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -576.203408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.203408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.104803 (E_RNA) where: Base-Base interactions energy: -429.740 where: short stacking energy: -161.174 Base-Backbone interact. energy: 0.363 local terms energy: -147.727216 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -42.468 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: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -566.103772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.103772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.350611 (E_RNA) where: Base-Base interactions energy: -416.494 where: short stacking energy: -150.013 Base-Backbone interact. energy: -2.145 local terms energy: -147.711960 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -38.002 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: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -579.273160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.273160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.714242 (E_RNA) where: Base-Base interactions energy: -426.068 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.650 local terms energy: -152.996255 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -546.517876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.517876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.476612 (E_RNA) where: Base-Base interactions energy: -411.888 where: short stacking energy: -153.917 Base-Backbone interact. energy: 1.244 local terms energy: -136.831880 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -507.708166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.708166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.078191 (E_RNA) where: Base-Base interactions energy: -381.442 where: short stacking energy: -134.256 Base-Backbone interact. energy: -0.185 local terms energy: -128.451109 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -526.539850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.539850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.963763 (E_RNA) where: Base-Base interactions energy: -394.778 where: short stacking energy: -144.680 Base-Backbone interact. energy: 0.219 local terms energy: -132.674377 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -508.416070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.416070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.090207 (E_RNA) where: Base-Base interactions energy: -368.735 where: short stacking energy: -130.062 Base-Backbone interact. energy: -0.362 local terms energy: -140.993315 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 1.674 (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: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -469.319653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.319653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.728066 (E_RNA) where: Base-Base interactions energy: -358.440 where: short stacking energy: -130.007 Base-Backbone interact. energy: -1.072 local terms energy: -116.216207 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -615.376445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.376445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.636068 (E_RNA) where: Base-Base interactions energy: -448.233 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.239 local terms energy: -167.163852 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -48.444 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: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -599.663769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.663769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.733789 (E_RNA) where: Base-Base interactions energy: -441.695 where: short stacking energy: -167.724 Base-Backbone interact. energy: -0.001 local terms energy: -158.038244 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -578.548565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.548565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.104863 (E_RNA) where: Base-Base interactions energy: -434.543 where: short stacking energy: -159.573 Base-Backbone interact. energy: 0.491 local terms energy: -145.053204 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -42.716 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: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -586.864718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.864718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.113871 (E_RNA) where: Base-Base interactions energy: -433.501 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.030 local terms energy: -153.582220 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -50.521 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: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -545.978820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.978820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.041779 (E_RNA) where: Base-Base interactions energy: -409.758 where: short stacking energy: -150.523 Base-Backbone interact. energy: -0.759 local terms energy: -135.524902 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -41.678 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: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -540.059211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.059211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.434241 (E_RNA) where: Base-Base interactions energy: -407.953 where: short stacking energy: -147.347 Base-Backbone interact. energy: -1.592 local terms energy: -130.889852 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -38.985 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: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -511.375001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.375001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.723643 (E_RNA) where: Base-Base interactions energy: -381.625 where: short stacking energy: -136.185 Base-Backbone interact. energy: -0.378 local terms energy: -129.720845 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -36.451 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: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -513.857178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.857178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.234567 (E_RNA) where: Base-Base interactions energy: -389.417 where: short stacking energy: -138.145 Base-Backbone interact. energy: 1.342 local terms energy: -128.435980 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -519.187102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.187102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.776918 (E_RNA) where: Base-Base interactions energy: -382.892 where: short stacking energy: -139.265 Base-Backbone interact. energy: -0.515 local terms energy: -136.370166 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -38.949 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: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -473.785255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.785255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.685871 (E_RNA) where: Base-Base interactions energy: -352.800 where: short stacking energy: -119.797 Base-Backbone interact. energy: -0.400 local terms energy: -124.485748 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -613.249930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.249930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.561934 (E_RNA) where: Base-Base interactions energy: -446.892 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.001 local terms energy: -166.668719 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -606.036265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.036265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.192547 (E_RNA) where: Base-Base interactions energy: -445.610 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.291 local terms energy: -160.291586 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -597.188382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.188382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.777523 (E_RNA) where: Base-Base interactions energy: -438.411 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.006 local terms energy: -159.360682 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -577.677350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.677350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.998252 (E_RNA) where: Base-Base interactions energy: -430.516 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.309 local terms energy: -147.172925 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -567.960539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.960539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.663867 (E_RNA) where: Base-Base interactions energy: -422.611 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.565 local terms energy: -145.488285 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -545.866533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.866533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.221525 (E_RNA) where: Base-Base interactions energy: -416.462 where: short stacking energy: -152.493 Base-Backbone interact. energy: 0.646 local terms energy: -130.405954 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -529.284350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.284350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.112851 (E_RNA) where: Base-Base interactions energy: -390.243 where: short stacking energy: -144.002 Base-Backbone interact. energy: -0.739 local terms energy: -139.131101 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -487.542750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.542750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.379650 (E_RNA) where: Base-Base interactions energy: -369.537 where: short stacking energy: -132.258 Base-Backbone interact. energy: -0.171 local terms energy: -121.671248 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -33.043 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: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -486.819766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.819766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.741526 (E_RNA) where: Base-Base interactions energy: -372.942 where: short stacking energy: -141.642 Base-Backbone interact. energy: 0.395 local terms energy: -119.194740 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -469.211239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.211239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.982671 (E_RNA) where: Base-Base interactions energy: -353.863 where: short stacking energy: -126.638 Base-Backbone interact. energy: -0.089 local terms energy: -121.030391 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 5.771 (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: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -612.062473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.062473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.436141 (E_RNA) where: Base-Base interactions energy: -448.589 where: short stacking energy: -176.423 Base-Backbone interact. energy: -0.000 local terms energy: -163.846845 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -599.422599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.422599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.712809 (E_RNA) where: Base-Base interactions energy: -437.816 where: short stacking energy: -170.988 Base-Backbone interact. energy: 0.571 local terms energy: -162.467609 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -598.634762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.634762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.985984 (E_RNA) where: Base-Base interactions energy: -437.122 where: short stacking energy: -166.994 Base-Backbone interact. energy: 0.678 local terms energy: -162.541555 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -50.607 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: 267 Temperature: 1.050000 Total energy: -571.328926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.328926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.517656 (E_RNA) where: Base-Base interactions energy: -414.595 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.208 local terms energy: -156.714277 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -549.117624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.117624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.728665 (E_RNA) where: Base-Base interactions energy: -402.838 where: short stacking energy: -149.439 Base-Backbone interact. energy: -0.573 local terms energy: -146.317933 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -40.929 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: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -543.851620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.851620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.205696 (E_RNA) where: Base-Base interactions energy: -417.329 where: short stacking energy: -147.051 Base-Backbone interact. energy: 1.429 local terms energy: -128.305666 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -546.925869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.925869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.114846 (E_RNA) where: Base-Base interactions energy: -414.419 where: short stacking energy: -148.405 Base-Backbone interact. energy: 1.660 local terms energy: -134.356469 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -521.756524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.756524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.933704 (E_RNA) where: Base-Base interactions energy: -383.976 where: short stacking energy: -136.474 Base-Backbone interact. energy: -0.655 local terms energy: -138.303304 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -509.764036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.764036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.859012 (E_RNA) where: Base-Base interactions energy: -382.823 where: short stacking energy: -141.189 Base-Backbone interact. energy: 1.697 local terms energy: -129.732698 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -39.124 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: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -481.748098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.748098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.510028 (E_RNA) where: Base-Base interactions energy: -368.461 where: short stacking energy: -133.126 Base-Backbone interact. energy: 0.501 local terms energy: -119.550761 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 5.762 (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: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -615.445673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.445673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.551440 (E_RNA) where: Base-Base interactions energy: -452.679 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.001 local terms energy: -162.871989 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -50.861 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: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -594.617123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.617123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.881700 (E_RNA) where: Base-Base interactions energy: -442.402 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.004 local terms energy: -152.476338 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -598.486075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.486075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.662687 (E_RNA) where: Base-Base interactions energy: -441.410 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.002 local terms energy: -157.250838 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -571.737747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.737747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.997121 (E_RNA) where: Base-Base interactions energy: -427.424 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.558 local terms energy: -144.015591 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -40.984 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: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -538.987293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.987293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.305307 (E_RNA) where: Base-Base interactions energy: -410.482 where: short stacking energy: -148.689 Base-Backbone interact. energy: -0.274 local terms energy: -131.549768 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -558.580305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.580305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.883023 (E_RNA) where: Base-Base interactions energy: -419.328 where: short stacking energy: -157.401 Base-Backbone interact. energy: 2.759 local terms energy: -142.313992 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -539.285545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.285545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.998299 (E_RNA) where: Base-Base interactions energy: -407.707 where: short stacking energy: -151.341 Base-Backbone interact. energy: 1.824 local terms energy: -134.115269 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -40.357 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: 268 Temperature: 1.250000 Total energy: -491.417142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.417142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.257541 (E_RNA) where: Base-Base interactions energy: -372.265 where: short stacking energy: -134.348 Base-Backbone interact. energy: 1.037 local terms energy: -121.029592 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -494.383001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.383001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.981286 (E_RNA) where: Base-Base interactions energy: -365.248 where: short stacking energy: -141.614 Base-Backbone interact. energy: -0.639 local terms energy: -133.094620 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 4.598 (S_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: 268 Temperature: 1.350000 Total energy: -509.950524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.950524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.872126 (E_RNA) where: Base-Base interactions energy: -384.862 where: short stacking energy: -137.196 Base-Backbone interact. energy: -0.326 local terms energy: -125.683980 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -615.128960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.128960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.470263 (E_RNA) where: Base-Base interactions energy: -449.732 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.123 local terms energy: -165.615980 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -599.114265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.114265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.342204 (E_RNA) where: Base-Base interactions energy: -443.660 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.003 local terms energy: -155.679203 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -602.359109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.359109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.941025 (E_RNA) where: Base-Base interactions energy: -442.409 where: short stacking energy: -169.132 Base-Backbone interact. energy: 0.344 local terms energy: -160.875350 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -563.337120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.337120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.825179 (E_RNA) where: Base-Base interactions energy: -421.833 where: short stacking energy: -158.002 Base-Backbone interact. energy: -0.514 local terms energy: -141.478397 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -40.273 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: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -558.415092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.415092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.600960 (E_RNA) where: Base-Base interactions energy: -409.409 where: short stacking energy: -154.512 Base-Backbone interact. energy: -0.966 local terms energy: -150.226154 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -556.672738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.672738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.117622 (E_RNA) where: Base-Base interactions energy: -419.155 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.739 local terms energy: -137.224491 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -542.617838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.617838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.355996 (E_RNA) where: Base-Base interactions energy: -407.176 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.869 local terms energy: -135.311345 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -515.438173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.438173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.654969 (E_RNA) where: Base-Base interactions energy: -373.084 where: short stacking energy: -143.960 Base-Backbone interact. energy: -0.289 local terms energy: -145.281143 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -484.247589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.247589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.928456 (E_RNA) where: Base-Base interactions energy: -366.629 where: short stacking energy: -139.222 Base-Backbone interact. energy: 1.742 local terms energy: -123.041514 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -489.210569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.210569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.306686 (E_RNA) where: Base-Base interactions energy: -370.027 where: short stacking energy: -142.924 Base-Backbone interact. energy: 0.555 local terms energy: -120.835337 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -610.206435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.206435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.409833 (E_RNA) where: Base-Base interactions energy: -454.140 where: short stacking energy: -174.866 Base-Backbone interact. energy: -0.000 local terms energy: -156.269365 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -47.821 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: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -614.336134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.336134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.545379 (E_RNA) where: Base-Base interactions energy: -440.347 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.001 local terms energy: -174.197307 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -578.388019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.388019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.034414 (E_RNA) where: Base-Base interactions energy: -430.533 where: short stacking energy: -153.532 Base-Backbone interact. energy: -1.688 local terms energy: -146.813735 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -42.442 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: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -589.522837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.522837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.721513 (E_RNA) where: Base-Base interactions energy: -436.668 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.008 local terms energy: -153.045471 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -50.742 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: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -550.284876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.284876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.938795 (E_RNA) where: Base-Base interactions energy: -412.437 where: short stacking energy: -151.288 Base-Backbone interact. energy: -0.012 local terms energy: -139.490382 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -546.070900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.070900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.949979 (E_RNA) where: Base-Base interactions energy: -400.966 where: short stacking energy: -152.350 Base-Backbone interact. energy: -0.568 local terms energy: -146.416015 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -530.937805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.937805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.519910 (E_RNA) where: Base-Base interactions energy: -397.402 where: short stacking energy: -142.208 Base-Backbone interact. energy: -0.606 local terms energy: -134.511978 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -40.948 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: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -505.065649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.065649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.978361 (E_RNA) where: Base-Base interactions energy: -378.377 where: short stacking energy: -137.040 Base-Backbone interact. energy: -0.309 local terms energy: -132.292351 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 5.913 (S_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: 270 Temperature: 1.300000 Total energy: -517.434144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.434144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.185534 (E_RNA) where: Base-Base interactions energy: -378.374 where: short stacking energy: -139.023 Base-Backbone interact. energy: -0.325 local terms energy: -140.487218 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -482.066427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.066427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.810533 (E_RNA) where: Base-Base interactions energy: -364.763 where: short stacking energy: -134.865 Base-Backbone interact. energy: -1.509 local terms energy: -118.537910 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 2.744 (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: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -607.029954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.029954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.239849 (E_RNA) where: Base-Base interactions energy: -444.767 where: short stacking energy: -172.681 Base-Backbone interact. energy: -0.002 local terms energy: -162.471470 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -609.333108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.333108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.782151 (E_RNA) where: Base-Base interactions energy: -435.653 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.320 local terms energy: -173.810035 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -51.994 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: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -573.219036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.219036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.139551 (E_RNA) where: Base-Base interactions energy: -421.136 where: short stacking energy: -154.749 Base-Backbone interact. energy: -0.930 local terms energy: -152.073824 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -39.731 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: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -599.892395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.892395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.965957 (E_RNA) where: Base-Base interactions energy: -439.390 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.007 local terms energy: -160.569547 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -556.942559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.942559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.311545 (E_RNA) where: Base-Base interactions energy: -416.712 where: short stacking energy: -153.949 Base-Backbone interact. energy: -0.793 local terms energy: -140.806502 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -550.283861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.283861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.845582 (E_RNA) where: Base-Base interactions energy: -409.161 where: short stacking energy: -149.354 Base-Backbone interact. energy: 1.832 local terms energy: -144.516348 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -533.090860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.090860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.501387 (E_RNA) where: Base-Base interactions energy: -399.556 where: short stacking energy: -146.457 Base-Backbone interact. energy: 0.096 local terms energy: -134.041679 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -40.162 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: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -494.204927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.204927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.226430 (E_RNA) where: Base-Base interactions energy: -372.261 where: short stacking energy: -139.387 Base-Backbone interact. energy: -0.324 local terms energy: -129.641554 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 8.022 (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: 271 Temperature: 1.300000 Total energy: -504.414493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.414493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.022505 (E_RNA) where: Base-Base interactions energy: -379.930 where: short stacking energy: -136.959 Base-Backbone interact. energy: 0.080 local terms energy: -125.172433 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -468.762584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.762584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.449859 (E_RNA) where: Base-Base interactions energy: -342.863 where: short stacking energy: -129.522 Base-Backbone interact. energy: -0.087 local terms energy: -130.499540 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -616.589398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.589398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.939069 (E_RNA) where: Base-Base interactions energy: -447.743 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.001 local terms energy: -169.194851 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -599.523612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.523612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.811487 (E_RNA) where: Base-Base interactions energy: -439.378 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.002 local terms energy: -160.431540 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -48.563 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: 272 Temperature: 1.000000 Total energy: -605.087802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.087802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.617879 (E_RNA) where: Base-Base interactions energy: -440.645 where: short stacking energy: -170.392 Base-Backbone interact. energy: -0.002 local terms energy: -164.971203 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -574.122740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.122740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.890872 (E_RNA) where: Base-Base interactions energy: -431.632 where: short stacking energy: -160.965 Base-Backbone interact. energy: 1.053 local terms energy: -144.311941 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -565.862635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.862635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.291807 (E_RNA) where: Base-Base interactions energy: -421.355 where: short stacking energy: -151.794 Base-Backbone interact. energy: 1.665 local terms energy: -146.601573 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -40.701 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: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -554.435520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.435520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.769238 (E_RNA) where: Base-Base interactions energy: -414.122 where: short stacking energy: -156.952 Base-Backbone interact. energy: 1.435 local terms energy: -142.083134 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -41.243 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: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -537.232780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.232780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.700970 (E_RNA) where: Base-Base interactions energy: -404.482 where: short stacking energy: -150.618 Base-Backbone interact. energy: 1.164 local terms energy: -134.383410 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -38.754 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: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -520.813200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.813200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.918582 (E_RNA) where: Base-Base interactions energy: -380.304 where: short stacking energy: -139.726 Base-Backbone interact. energy: -0.526 local terms energy: -140.089133 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -40.093 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: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -501.201609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.201609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.084140 (E_RNA) where: Base-Base interactions energy: -378.320 where: short stacking energy: -138.070 Base-Backbone interact. energy: -0.922 local terms energy: -123.841642 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -453.228755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.228755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.391126 (E_RNA) where: Base-Base interactions energy: -348.119 where: short stacking energy: -135.655 Base-Backbone interact. energy: 0.319 local terms energy: -117.590913 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 12.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -613.630918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.630918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.701247 (E_RNA) where: Base-Base interactions energy: -447.830 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.253 local terms energy: -165.618310 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -609.907819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.907819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.142613 (E_RNA) where: Base-Base interactions energy: -449.240 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.042 local terms energy: -160.860482 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -595.714522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.714522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.033387 (E_RNA) where: Base-Base interactions energy: -437.313 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.003 local terms energy: -158.716674 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -568.481066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.481066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.503048 (E_RNA) where: Base-Base interactions energy: -418.322 where: short stacking energy: -150.022 Base-Backbone interact. energy: -1.185 local terms energy: -149.995922 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -41.502 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: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -576.803616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.803616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.277294 (E_RNA) where: Base-Base interactions energy: -437.118 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.923 local terms energy: -139.236184 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -546.908917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.908917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.269151 (E_RNA) where: Base-Base interactions energy: -395.565 where: short stacking energy: -138.330 Base-Backbone interact. energy: -1.005 local terms energy: -151.699017 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -544.383776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.383776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.424400 (E_RNA) where: Base-Base interactions energy: -411.558 where: short stacking energy: -148.611 Base-Backbone interact. energy: 4.978 local terms energy: -138.844133 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -513.826437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.826437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.161437 (E_RNA) where: Base-Base interactions energy: -378.522 where: short stacking energy: -136.943 Base-Backbone interact. energy: -1.371 local terms energy: -136.268444 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -488.532442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.532442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.181256 (E_RNA) where: Base-Base interactions energy: -359.901 where: short stacking energy: -133.314 Base-Backbone interact. energy: -0.688 local terms energy: -132.592777 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -472.793269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.793269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.750263 (E_RNA) where: Base-Base interactions energy: -350.591 where: short stacking energy: -129.538 Base-Backbone interact. energy: -0.024 local terms energy: -127.135865 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 4.957 (S_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: 274 Temperature: 0.900000 Total energy: -621.299699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.299699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.584026 (E_RNA) where: Base-Base interactions energy: -446.229 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.003 local terms energy: -175.352040 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -52.062 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: 274 Temperature: 0.950000 Total energy: -608.229088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.229088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.592912 (E_RNA) where: Base-Base interactions energy: -444.058 where: short stacking energy: -173.501 Base-Backbone interact. energy: -0.000 local terms energy: -164.534294 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -51.178 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: 274 Temperature: 1.000000 Total energy: -594.095011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.095011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.380021 (E_RNA) where: Base-Base interactions energy: -437.631 where: short stacking energy: -167.425 Base-Backbone interact. energy: 0.512 local terms energy: -157.260210 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -48.259 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: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -568.005901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.005901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.570839 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -150.215 Base-Backbone interact. energy: -1.295 local terms energy: -150.227683 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -39.532 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: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -552.171062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.171062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.452729 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -151.629 Base-Backbone interact. energy: -0.247 local terms energy: -137.351826 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -38.261 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: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -547.059149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.059149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.150733 (E_RNA) where: Base-Base interactions energy: -403.856 where: short stacking energy: -145.114 Base-Backbone interact. energy: -1.059 local terms energy: -142.235773 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -36.803 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: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -542.267767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.267767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.723174 (E_RNA) where: Base-Base interactions energy: -403.002 where: short stacking energy: -150.003 Base-Backbone interact. energy: -0.290 local terms energy: -139.430349 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -502.433101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.433101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.941416 (E_RNA) where: Base-Base interactions energy: -370.532 where: short stacking energy: -133.535 Base-Backbone interact. energy: 1.850 local terms energy: -135.259631 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -501.312158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.312158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.582519 (E_RNA) where: Base-Base interactions energy: -384.635 where: short stacking energy: -141.423 Base-Backbone interact. energy: 3.222 local terms energy: -122.169462 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -475.969773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.969773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.738045 (E_RNA) where: Base-Base interactions energy: -357.378 where: short stacking energy: -131.806 Base-Backbone interact. energy: -0.350 local terms energy: -123.009748 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -616.706801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.706801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.929080 (E_RNA) where: Base-Base interactions energy: -450.487 where: short stacking energy: -171.687 Base-Backbone interact. energy: -0.125 local terms energy: -166.316678 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -605.127354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.127354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.467332 (E_RNA) where: Base-Base interactions energy: -444.379 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.074 local terms energy: -161.014456 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -612.196927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.196927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.298832 (E_RNA) where: Base-Base interactions energy: -451.331 where: short stacking energy: -174.558 Base-Backbone interact. energy: -0.044 local terms energy: -160.924108 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -566.069578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.069578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.389951 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -154.897 Base-Backbone interact. energy: 0.873 local terms energy: -146.010575 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -41.109 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: 275 Temperature: 1.100000 Total energy: -556.287829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.287829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.800349 (E_RNA) where: Base-Base interactions energy: -411.470 where: short stacking energy: -152.649 Base-Backbone interact. energy: 0.780 local terms energy: -146.110608 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -41.175 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: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -558.193892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.193892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.029445 (E_RNA) where: Base-Base interactions energy: -418.354 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.519 local terms energy: -140.156684 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -39.770 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: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -541.351840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.351840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.046601 (E_RNA) where: Base-Base interactions energy: -412.840 where: short stacking energy: -151.707 Base-Backbone interact. energy: 0.681 local terms energy: -130.888163 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -501.150806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.150806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.630205 (E_RNA) where: Base-Base interactions energy: -379.636 where: short stacking energy: -143.767 Base-Backbone interact. energy: 4.402 local terms energy: -127.396455 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -497.855115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.855115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.666223 (E_RNA) where: Base-Base interactions energy: -386.778 where: short stacking energy: -139.700 Base-Backbone interact. energy: -0.238 local terms energy: -113.650579 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -480.509963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.509963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.787400 (E_RNA) where: Base-Base interactions energy: -359.597 where: short stacking energy: -136.107 Base-Backbone interact. energy: -0.259 local terms energy: -127.932033 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -621.319328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.319328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.391162 (E_RNA) where: Base-Base interactions energy: -452.389 where: short stacking energy: -173.432 Base-Backbone interact. energy: -0.003 local terms energy: -168.999083 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -51.776 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: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -610.880557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.880557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.041406 (E_RNA) where: Base-Base interactions energy: -442.211 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.007 local terms energy: -168.929346 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.161 (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: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -599.736613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.736613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.324913 (E_RNA) where: Base-Base interactions energy: -434.934 where: short stacking energy: -166.285 Base-Backbone interact. energy: -0.001 local terms energy: -165.390234 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -555.497710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.497710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.196247 (E_RNA) where: Base-Base interactions energy: -414.947 where: short stacking energy: -154.857 Base-Backbone interact. energy: 0.353 local terms energy: -141.601778 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -37.197 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: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -559.934034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.934034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.686036 (E_RNA) where: Base-Base interactions energy: -420.635 where: short stacking energy: -160.100 Base-Backbone interact. energy: -1.099 local terms energy: -138.952209 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -39.701 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: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -551.115301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.115301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.938651 (E_RNA) where: Base-Base interactions energy: -410.129 where: short stacking energy: -148.972 Base-Backbone interact. energy: 1.196 local terms energy: -143.006274 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -42.498 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: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -545.706525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.706525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.909979 (E_RNA) where: Base-Base interactions energy: -409.791 where: short stacking energy: -150.376 Base-Backbone interact. energy: 4.688 local terms energy: -141.807341 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 1.203 (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: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -507.610152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.610152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.819850 (E_RNA) where: Base-Base interactions energy: -372.972 where: short stacking energy: -140.785 Base-Backbone interact. energy: -0.673 local terms energy: -135.175633 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -502.287191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.287191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.810093 (E_RNA) where: Base-Base interactions energy: -371.147 where: short stacking energy: -131.337 Base-Backbone interact. energy: -0.314 local terms energy: -139.349563 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 8.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -491.758069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.758069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.252387 (E_RNA) where: Base-Base interactions energy: -365.148 where: short stacking energy: -144.567 Base-Backbone interact. energy: -0.254 local terms energy: -135.850669 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 9.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -608.060326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.060326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.177056 (E_RNA) where: Base-Base interactions energy: -443.514 where: short stacking energy: -171.450 Base-Backbone interact. energy: -0.002 local terms energy: -164.661174 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -607.136556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.136556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.634684 (E_RNA) where: Base-Base interactions energy: -443.240 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.168 local terms energy: -164.227275 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -605.792982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.792982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.466440 (E_RNA) where: Base-Base interactions energy: -435.532 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.239 local terms energy: -170.729896 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -563.483175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.483175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.570405 (E_RNA) where: Base-Base interactions energy: -421.741 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.004 local terms energy: -141.825838 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -548.149400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.149400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.877317 (E_RNA) where: Base-Base interactions energy: -401.779 where: short stacking energy: -143.641 Base-Backbone interact. energy: 2.014 local terms energy: -149.112507 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -547.044113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.044113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.247991 (E_RNA) where: Base-Base interactions energy: -407.454 where: short stacking energy: -140.448 Base-Backbone interact. energy: 2.706 local terms energy: -142.500211 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -39.603 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: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -534.686551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.686551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.650724 (E_RNA) where: Base-Base interactions energy: -391.501 where: short stacking energy: -139.622 Base-Backbone interact. energy: -1.404 local terms energy: -142.745716 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -39.189 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: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -520.975289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.975289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.668148 (E_RNA) where: Base-Base interactions energy: -398.806 where: short stacking energy: -147.026 Base-Backbone interact. energy: 2.264 local terms energy: -125.125670 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -511.960906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.960906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.362677 (E_RNA) where: Base-Base interactions energy: -376.718 where: short stacking energy: -143.202 Base-Backbone interact. energy: -0.061 local terms energy: -137.583517 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -481.420980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.420980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.144322 (E_RNA) where: Base-Base interactions energy: -365.282 where: short stacking energy: -133.996 Base-Backbone interact. energy: 0.901 local terms energy: -119.762992 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -609.773921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.773921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.123088 (E_RNA) where: Base-Base interactions energy: -448.166 where: short stacking energy: -175.184 Base-Backbone interact. energy: -0.001 local terms energy: -161.956714 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -609.989069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.989069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.213544 (E_RNA) where: Base-Base interactions energy: -452.415 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.150 local terms energy: -157.648545 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -50.248 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: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -602.197050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.197050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.547173 (E_RNA) where: Base-Base interactions energy: -449.868 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.001 local terms energy: -152.678084 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -564.739934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.739934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.434089 (E_RNA) where: Base-Base interactions energy: -422.100 where: short stacking energy: -157.976 Base-Backbone interact. energy: 6.592 local terms energy: -149.926903 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -546.728176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.728176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.086075 (E_RNA) where: Base-Base interactions energy: -414.339 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.792 local terms energy: -131.954667 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -533.329754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.329754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.534773 (E_RNA) where: Base-Base interactions energy: -398.403 where: short stacking energy: -153.183 Base-Backbone interact. energy: -0.576 local terms energy: -135.555473 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -551.694959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.694959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.924147 (E_RNA) where: Base-Base interactions energy: -416.970 where: short stacking energy: -152.018 Base-Backbone interact. energy: -0.170 local terms energy: -134.784167 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -40.210 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: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -531.714943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.714943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.688925 (E_RNA) where: Base-Base interactions energy: -408.719 where: short stacking energy: -148.216 Base-Backbone interact. energy: -0.405 local terms energy: -123.564869 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -507.669777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.669777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.032115 (E_RNA) where: Base-Base interactions energy: -375.759 where: short stacking energy: -142.266 Base-Backbone interact. energy: 3.007 local terms energy: -140.280010 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 5.362 (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: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -475.322748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.322748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.285981 (E_RNA) where: Base-Base interactions energy: -368.872 where: short stacking energy: -133.729 Base-Backbone interact. energy: -0.579 local terms energy: -109.835508 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -614.320615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.320615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.589835 (E_RNA) where: Base-Base interactions energy: -452.559 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.239 local terms energy: -161.792196 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -50.667 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: 279 Temperature: 0.950000 Total energy: -609.445661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.445661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.024453 (E_RNA) where: Base-Base interactions energy: -449.047 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.000 local terms energy: -160.977605 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -50.061 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: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -601.323913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.323913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.569748 (E_RNA) where: Base-Base interactions energy: -446.329 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.124 local terms energy: -155.115815 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -558.272813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.272813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.260115 (E_RNA) where: Base-Base interactions energy: -414.864 where: short stacking energy: -149.514 Base-Backbone interact. energy: -0.248 local terms energy: -144.148280 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -566.147746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.147746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.653805 (E_RNA) where: Base-Base interactions energy: -414.930 where: short stacking energy: -155.508 Base-Backbone interact. energy: -0.455 local terms energy: -151.268989 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -40.443 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: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -538.118330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.118330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.563317 (E_RNA) where: Base-Base interactions energy: -390.472 where: short stacking energy: -138.682 Base-Backbone interact. energy: 1.258 local terms energy: -151.349489 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -551.540782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.540782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.058788 (E_RNA) where: Base-Base interactions energy: -411.769 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.329 local terms energy: -139.960132 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -517.224773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.224773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.094368 (E_RNA) where: Base-Base interactions energy: -387.600 where: short stacking energy: -137.262 Base-Backbone interact. energy: -0.195 local terms energy: -131.299289 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -506.662601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.662601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.492310 (E_RNA) where: Base-Base interactions energy: -393.852 where: short stacking energy: -143.700 Base-Backbone interact. energy: -0.037 local terms energy: -113.603366 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -35.209 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: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -466.353530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.353530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.987913 (E_RNA) where: Base-Base interactions energy: -361.733 where: short stacking energy: -129.580 Base-Backbone interact. energy: -0.546 local terms energy: -106.709480 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -616.888504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.888504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.175486 (E_RNA) where: Base-Base interactions energy: -454.318 where: short stacking energy: -174.716 Base-Backbone interact. energy: -0.322 local terms energy: -162.735564 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -602.214878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.214878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.495442 (E_RNA) where: Base-Base interactions energy: -448.424 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.176 local terms energy: -153.895998 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -50.814 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: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -603.748982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.748982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.225384 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.001 local terms energy: -164.565258 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -49.401 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: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -573.428898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.428898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.825269 (E_RNA) where: Base-Base interactions energy: -426.319 where: short stacking energy: -159.581 Base-Backbone interact. energy: 2.292 local terms energy: -149.798728 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -41.639 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: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -541.595902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.595902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.783819 (E_RNA) where: Base-Base interactions energy: -407.919 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.740 local terms energy: -134.125055 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -544.820741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.820741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.486582 (E_RNA) where: Base-Base interactions energy: -399.102 where: short stacking energy: -142.238 Base-Backbone interact. energy: -0.035 local terms energy: -146.349913 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -545.272957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.272957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.788371 (E_RNA) where: Base-Base interactions energy: -397.297 where: short stacking energy: -143.599 Base-Backbone interact. energy: 0.270 local terms energy: -149.762054 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -517.047734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.047734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.585476 (E_RNA) where: Base-Base interactions energy: -391.294 where: short stacking energy: -143.892 Base-Backbone interact. energy: -1.983 local terms energy: -124.308093 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -490.300593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.300593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.434233 (E_RNA) where: Base-Base interactions energy: -365.668 where: short stacking energy: -126.220 Base-Backbone interact. energy: -0.682 local terms energy: -126.084382 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -35.600 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: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -486.067863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.067863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.773838 (E_RNA) where: Base-Base interactions energy: -366.412 where: short stacking energy: -132.518 Base-Backbone interact. energy: 3.019 local terms energy: -124.380041 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -36.876 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: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -609.946795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.946795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.997633 (E_RNA) where: Base-Base interactions energy: -451.231 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.122 local terms energy: -158.644902 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -50.487 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: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -606.785744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.785744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.012043 (E_RNA) where: Base-Base interactions energy: -444.123 where: short stacking energy: -171.020 Base-Backbone interact. energy: -0.574 local terms energy: -162.314783 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -605.331032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.331032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.514944 (E_RNA) where: Base-Base interactions energy: -440.655 where: short stacking energy: -173.037 Base-Backbone interact. energy: -0.001 local terms energy: -164.858731 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -568.137790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.137790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588602 (E_RNA) where: Base-Base interactions energy: -423.560 where: short stacking energy: -156.697 Base-Backbone interact. energy: -0.733 local terms energy: -144.295838 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -42.532 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: 281 Temperature: 1.100000 Total energy: -536.785484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.785484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.872953 (E_RNA) where: Base-Base interactions energy: -406.410 where: short stacking energy: -148.617 Base-Backbone interact. energy: 4.348 local terms energy: -137.810887 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -550.775032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.775032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.103190 (E_RNA) where: Base-Base interactions energy: -401.728 where: short stacking energy: -146.932 Base-Backbone interact. energy: -0.476 local terms energy: -148.899474 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -41.694 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: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -545.011891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.011891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.773353 (E_RNA) where: Base-Base interactions energy: -404.663 where: short stacking energy: -146.445 Base-Backbone interact. energy: -0.844 local terms energy: -140.267143 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -514.498112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.498112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.490636 (E_RNA) where: Base-Base interactions energy: -385.922 where: short stacking energy: -145.393 Base-Backbone interact. energy: -1.228 local terms energy: -133.341045 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -497.325921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.325921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.895058 (E_RNA) where: Base-Base interactions energy: -362.628 where: short stacking energy: -126.892 Base-Backbone interact. energy: -0.214 local terms energy: -138.053331 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 3.569 (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: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -492.248256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.248256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.921239 (E_RNA) where: Base-Base interactions energy: -362.236 where: short stacking energy: -134.334 Base-Backbone interact. energy: -0.038 local terms energy: -134.647004 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 4.673 (S_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: 282 Temperature: 0.900000 Total energy: -620.716314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.716314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.818355 (E_RNA) where: Base-Base interactions energy: -446.222 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.005 local terms energy: -174.591656 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -601.527160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.527160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.054426 (E_RNA) where: Base-Base interactions energy: -443.086 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.000 local terms energy: -159.152247 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -607.574438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.574438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.961263 (E_RNA) where: Base-Base interactions energy: -439.835 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.003 local terms energy: -168.122776 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -565.969756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.969756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.782931 (E_RNA) where: Base-Base interactions energy: -422.024 where: short stacking energy: -153.150 Base-Backbone interact. energy: -0.911 local terms energy: -143.847824 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -38.655 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: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -540.838812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.838812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.436724 (E_RNA) where: Base-Base interactions energy: -407.419 where: short stacking energy: -140.830 Base-Backbone interact. energy: 0.134 local terms energy: -137.151412 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -543.577689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.577689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.117623 (E_RNA) where: Base-Base interactions energy: -417.795 where: short stacking energy: -157.246 Base-Backbone interact. energy: 2.890 local terms energy: -129.212003 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -528.230554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.230554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.771221 (E_RNA) where: Base-Base interactions energy: -385.818 where: short stacking energy: -146.220 Base-Backbone interact. energy: -0.313 local terms energy: -143.640723 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -534.025563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.025563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.626174 (E_RNA) where: Base-Base interactions energy: -406.973 where: short stacking energy: -142.754 Base-Backbone interact. energy: -0.756 local terms energy: -126.897072 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -502.185822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.185822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.539138 (E_RNA) where: Base-Base interactions energy: -365.931 where: short stacking energy: -137.948 Base-Backbone interact. energy: 1.831 local terms energy: -141.438762 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -38.464 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: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -466.153018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.153018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.485366 (E_RNA) where: Base-Base interactions energy: -352.857 where: short stacking energy: -127.556 Base-Backbone interact. energy: -0.324 local terms energy: -118.304224 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -617.818712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.818712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.266769 (E_RNA) where: Base-Base interactions energy: -452.972 where: short stacking energy: -175.277 Base-Backbone interact. energy: -0.005 local terms energy: -165.290511 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -51.000 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: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -605.202320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.202320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.343564 (E_RNA) where: Base-Base interactions energy: -441.483 where: short stacking energy: -168.312 Base-Backbone interact. energy: -0.002 local terms energy: -163.858023 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -51.095 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: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -598.038777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.038777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.590408 (E_RNA) where: Base-Base interactions energy: -442.036 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.000 local terms energy: -158.287756 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -567.306860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.306860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.865144 (E_RNA) where: Base-Base interactions energy: -420.440 where: short stacking energy: -155.378 Base-Backbone interact. energy: -1.304 local terms energy: -146.120357 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -41.255 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: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -562.916808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.916808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.228815 (E_RNA) where: Base-Base interactions energy: -424.054 where: short stacking energy: -154.702 Base-Backbone interact. energy: 1.883 local terms energy: -141.058360 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -547.334159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.334159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.824903 (E_RNA) where: Base-Base interactions energy: -409.558 where: short stacking energy: -154.526 Base-Backbone interact. energy: -1.137 local terms energy: -137.130120 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -39.483 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: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -531.027859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.027859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.791187 (E_RNA) where: Base-Base interactions energy: -402.828 where: short stacking energy: -143.644 Base-Backbone interact. energy: -0.631 local terms energy: -132.332157 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 4.763 (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: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -527.348682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.348682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.475977 (E_RNA) where: Base-Base interactions energy: -372.686 where: short stacking energy: -135.164 Base-Backbone interact. energy: -0.972 local terms energy: -155.817646 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -489.871941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.871941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.271628 (E_RNA) where: Base-Base interactions energy: -357.047 where: short stacking energy: -131.543 Base-Backbone interact. energy: 0.334 local terms energy: -135.558293 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -461.738810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.738810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.272586 (E_RNA) where: Base-Base interactions energy: -352.986 where: short stacking energy: -127.666 Base-Backbone interact. energy: -0.663 local terms energy: -113.624260 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -606.996670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.996670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.071740 (E_RNA) where: Base-Base interactions energy: -447.364 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.047 local terms energy: -159.660049 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -51.593 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: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -602.549403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.549403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.920612 (E_RNA) where: Base-Base interactions energy: -440.986 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.001 local terms energy: -161.934184 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -603.833640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.833640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.177891 (E_RNA) where: Base-Base interactions energy: -441.739 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.001 local terms energy: -162.438355 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -547.739343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.739343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.161090 (E_RNA) where: Base-Base interactions energy: -411.243 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.183 local terms energy: -136.734733 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -571.962788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.962788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.267694 (E_RNA) where: Base-Base interactions energy: -426.937 where: short stacking energy: -158.692 Base-Backbone interact. energy: 0.255 local terms energy: -145.586099 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -537.117466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.117466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.967224 (E_RNA) where: Base-Base interactions energy: -405.075 where: short stacking energy: -146.728 Base-Backbone interact. energy: 0.519 local terms energy: -133.411246 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -37.354 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: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -546.649062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.649062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.706802 (E_RNA) where: Base-Base interactions energy: -412.826 where: short stacking energy: -151.061 Base-Backbone interact. energy: 0.426 local terms energy: -135.306694 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -43.132 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: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -529.607896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.607896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.627721 (E_RNA) where: Base-Base interactions energy: -394.050 where: short stacking energy: -151.150 Base-Backbone interact. energy: 1.312 local terms energy: -137.890240 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -39.775 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: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -461.701790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.701790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.423774 (E_RNA) where: Base-Base interactions energy: -352.738 where: short stacking energy: -135.314 Base-Backbone interact. energy: 0.128 local terms energy: -120.813236 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 11.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -482.716234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.716234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.436024 (E_RNA) where: Base-Base interactions energy: -369.328 where: short stacking energy: -133.771 Base-Backbone interact. energy: 0.160 local terms energy: -118.268293 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -620.741403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.741403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.828167 (E_RNA) where: Base-Base interactions energy: -457.513 where: short stacking energy: -180.194 Base-Backbone interact. energy: -0.000 local terms energy: -163.315177 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -609.014851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.014851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.388262 (E_RNA) where: Base-Base interactions energy: -440.727 where: short stacking energy: -173.490 Base-Backbone interact. energy: -0.000 local terms energy: -168.660934 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -51.125 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: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -609.507116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.507116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.769381 (E_RNA) where: Base-Base interactions energy: -442.857 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.001 local terms energy: -166.911291 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -51.414 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: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -574.324168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.324168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.193671 (E_RNA) where: Base-Base interactions energy: -432.742 where: short stacking energy: -158.065 Base-Backbone interact. energy: -0.849 local terms energy: -141.602652 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -35.860 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: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -553.510299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.510299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.171369 (E_RNA) where: Base-Base interactions energy: -415.024 where: short stacking energy: -149.179 Base-Backbone interact. energy: 2.025 local terms energy: -141.171710 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -547.212624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.212624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.860984 (E_RNA) where: Base-Base interactions energy: -405.320 where: short stacking energy: -149.864 Base-Backbone interact. energy: -0.469 local terms energy: -142.072029 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -38.579 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: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -542.163714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.163714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.366918 (E_RNA) where: Base-Base interactions energy: -403.528 where: short stacking energy: -146.121 Base-Backbone interact. energy: -0.048 local terms energy: -140.843507 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -467.855174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.855174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.264684 (E_RNA) where: Base-Base interactions energy: -349.983 where: short stacking energy: -137.012 Base-Backbone interact. energy: -0.272 local terms energy: -127.009462 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 9.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -507.901607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.901607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.530906 (E_RNA) where: Base-Base interactions energy: -377.738 where: short stacking energy: -141.316 Base-Backbone interact. energy: -0.691 local terms energy: -131.101997 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 1.629 (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: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -496.419275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.419275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.015490 (E_RNA) where: Base-Base interactions energy: -377.255 where: short stacking energy: -140.215 Base-Backbone interact. energy: 2.959 local terms energy: -124.718758 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 2.596 (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: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -608.354159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.354159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.389818 (E_RNA) where: Base-Base interactions energy: -452.091 where: short stacking energy: -173.489 Base-Backbone interact. energy: -0.001 local terms energy: -156.297660 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -611.064085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.064085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.248553 (E_RNA) where: Base-Base interactions energy: -449.488 where: short stacking energy: -176.651 Base-Backbone interact. energy: -0.000 local terms energy: -161.759886 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -596.351028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.351028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.353549 (E_RNA) where: Base-Base interactions energy: -442.499 where: short stacking energy: -172.570 Base-Backbone interact. energy: -0.001 local terms energy: -153.873123 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -575.021374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.021374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.521659 (E_RNA) where: Base-Base interactions energy: -422.411 where: short stacking energy: -156.459 Base-Backbone interact. energy: -1.420 local terms energy: -151.690292 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -42.331 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: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -552.058320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.058320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.322342 (E_RNA) where: Base-Base interactions energy: -419.584 where: short stacking energy: -155.833 Base-Backbone interact. energy: 1.263 local terms energy: -134.000924 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -532.105000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.105000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.482957 (E_RNA) where: Base-Base interactions energy: -402.677 where: short stacking energy: -142.525 Base-Backbone interact. energy: 0.184 local terms energy: -130.990095 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -480.281518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.281518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.093733 (E_RNA) where: Base-Base interactions energy: -362.045 where: short stacking energy: -129.085 Base-Backbone interact. energy: 0.358 local terms energy: -126.406853 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -536.115171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.115171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.338169 (E_RNA) where: Base-Base interactions energy: -398.279 where: short stacking energy: -153.794 Base-Backbone interact. energy: 5.061 local terms energy: -145.276310 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -497.940829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.940829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.627800 (E_RNA) where: Base-Base interactions energy: -370.706 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.240 local terms energy: -133.681961 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -489.549917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.549917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.679672 (E_RNA) where: Base-Base interactions energy: -364.822 where: short stacking energy: -133.257 Base-Backbone interact. energy: 0.940 local terms energy: -127.797566 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -615.777703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.777703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.029598 (E_RNA) where: Base-Base interactions energy: -457.309 where: short stacking energy: -175.468 Base-Backbone interact. energy: -0.004 local terms energy: -158.717240 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -49.719 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: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -606.900241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.900241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.141127 (E_RNA) where: Base-Base interactions energy: -443.775 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.123 local terms energy: -163.412628 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -596.851767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.851767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.149938 (E_RNA) where: Base-Base interactions energy: -434.211 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.001 local terms energy: -162.938128 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -571.666288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.666288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.476111 (E_RNA) where: Base-Base interactions energy: -418.163 where: short stacking energy: -156.237 Base-Backbone interact. energy: 0.145 local terms energy: -154.457844 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -562.372154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.372154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.818883 (E_RNA) where: Base-Base interactions energy: -417.950 where: short stacking energy: -158.596 Base-Backbone interact. energy: 3.860 local terms energy: -148.729256 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -39.969 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: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -534.937083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.937083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.502952 (E_RNA) where: Base-Base interactions energy: -409.462 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.592 local terms energy: -125.449031 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -483.964755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.964755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.227889 (E_RNA) where: Base-Base interactions energy: -363.806 where: short stacking energy: -131.552 Base-Backbone interact. energy: 0.351 local terms energy: -124.772628 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -33.580 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: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -523.795578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.795578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.355589 (E_RNA) where: Base-Base interactions energy: -383.762 where: short stacking energy: -143.541 Base-Backbone interact. energy: -0.088 local terms energy: -140.506335 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -524.254252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.254252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.178576 (E_RNA) where: Base-Base interactions energy: -393.059 where: short stacking energy: -143.708 Base-Backbone interact. energy: -0.317 local terms energy: -132.826104 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -499.842659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.842659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.570511 (E_RNA) where: Base-Base interactions energy: -378.378 where: short stacking energy: -139.532 Base-Backbone interact. energy: -0.399 local terms energy: -127.793046 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 6.728 (S_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: 288 Temperature: 0.900000 Total energy: -618.525146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.525146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.656857 (E_RNA) where: Base-Base interactions energy: -445.589 where: short stacking energy: -175.875 Base-Backbone interact. energy: -0.000 local terms energy: -173.068213 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -51.289 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: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -603.264333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.264333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.416502 (E_RNA) where: Base-Base interactions energy: -444.405 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.002 local terms energy: -159.009051 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -586.651934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.651934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.954333 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -159.373 Base-Backbone interact. energy: 0.522 local terms energy: -152.781091 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -41.350 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: 288 Temperature: 1.050000 Total energy: -588.839388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.839388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.385437 (E_RNA) where: Base-Base interactions energy: -434.494 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.003 local terms energy: -154.888295 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -49.932 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: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -554.806554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.806554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.941831 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -153.213 Base-Backbone interact. energy: 0.476 local terms energy: -143.745143 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -527.698211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.698211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.656864 (E_RNA) where: Base-Base interactions energy: -393.059 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.429 local terms energy: -135.168955 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -535.865901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.865901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.062715 (E_RNA) where: Base-Base interactions energy: -399.516 where: short stacking energy: -145.625 Base-Backbone interact. energy: 0.464 local terms energy: -138.010337 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -468.611552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.611552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.438343 (E_RNA) where: Base-Base interactions energy: -358.251 where: short stacking energy: -131.276 Base-Backbone interact. energy: -0.592 local terms energy: -115.595684 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -511.730665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.730665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.196920 (E_RNA) where: Base-Base interactions energy: -398.182 where: short stacking energy: -138.877 Base-Backbone interact. energy: -0.015 local terms energy: -114.790550 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -508.327069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.327069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.251083 (E_RNA) where: Base-Base interactions energy: -400.186 where: short stacking energy: -145.492 Base-Backbone interact. energy: 1.136 local terms energy: -113.200918 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -617.179568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.179568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.493696 (E_RNA) where: Base-Base interactions energy: -445.443 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.157 local terms energy: -171.893805 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -49.667 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: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -609.491126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.491126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.565370 (E_RNA) where: Base-Base interactions energy: -439.890 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.001 local terms energy: -169.673902 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -588.124256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.124256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.743332 (E_RNA) where: Base-Base interactions energy: -441.103 where: short stacking energy: -164.347 Base-Backbone interact. energy: 1.368 local terms energy: -149.007861 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -591.340073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.340073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.504415 (E_RNA) where: Base-Base interactions energy: -436.922 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.003 local terms energy: -154.579009 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -49.465 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: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -566.166563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.166563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.987944 (E_RNA) where: Base-Base interactions energy: -413.782 where: short stacking energy: -154.196 Base-Backbone interact. energy: -0.908 local terms energy: -152.298208 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -26.088 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: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -550.800377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.800377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.726729 (E_RNA) where: Base-Base interactions energy: -405.904 where: short stacking energy: -147.447 Base-Backbone interact. energy: 1.349 local terms energy: -147.171381 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -41.788 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: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -532.279500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.279500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.337681 (E_RNA) where: Base-Base interactions energy: -416.347 where: short stacking energy: -152.667 Base-Backbone interact. energy: 0.794 local terms energy: -116.784382 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -535.752136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.752136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.896413 (E_RNA) where: Base-Base interactions energy: -408.301 where: short stacking energy: -146.635 Base-Backbone interact. energy: 1.182 local terms energy: -130.323592 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -481.088313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.088313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.860451 (E_RNA) where: Base-Base interactions energy: -367.982 where: short stacking energy: -133.247 Base-Backbone interact. energy: -0.112 local terms energy: -118.766361 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -488.499083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.499083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.976504 (E_RNA) where: Base-Base interactions energy: -361.609 where: short stacking energy: -134.802 Base-Backbone interact. energy: -0.199 local terms energy: -129.168596 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 2.477 (S_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: 290 Temperature: 0.900000 Total energy: -613.023850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.023850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.416303 (E_RNA) where: Base-Base interactions energy: -446.804 where: short stacking energy: -173.024 Base-Backbone interact. energy: -0.308 local terms energy: -166.304757 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.246 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: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -599.128080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.128080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.395755 (E_RNA) where: Base-Base interactions energy: -436.611 where: short stacking energy: -170.925 Base-Backbone interact. energy: -0.002 local terms energy: -162.782994 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -599.637687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.637687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.419319 (E_RNA) where: Base-Base interactions energy: -431.943 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.174 local terms energy: -168.302014 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -51.632 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: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -569.463909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.463909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.755412 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -159.725 Base-Backbone interact. energy: 0.937 local terms energy: -146.577245 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -545.392729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.392729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.030907 (E_RNA) where: Base-Base interactions energy: -412.723 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.401 local terms energy: -132.906693 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -540.574319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.574319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.432836 (E_RNA) where: Base-Base interactions energy: -403.178 where: short stacking energy: -145.086 Base-Backbone interact. energy: 1.226 local terms energy: -141.480952 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -534.088682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.088682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.485531 (E_RNA) where: Base-Base interactions energy: -404.752 where: short stacking energy: -149.065 Base-Backbone interact. energy: 1.744 local terms energy: -131.600623 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -511.225781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.225781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.939553 (E_RNA) where: Base-Base interactions energy: -375.840 where: short stacking energy: -130.365 Base-Backbone interact. energy: -0.650 local terms energy: -135.448601 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -482.547720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.547720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.206735 (E_RNA) where: Base-Base interactions energy: -372.425 where: short stacking energy: -134.097 Base-Backbone interact. energy: 3.823 local terms energy: -115.604085 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -484.428506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.428506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.433702 (E_RNA) where: Base-Base interactions energy: -351.415 where: short stacking energy: -126.205 Base-Backbone interact. energy: -0.329 local terms energy: -136.689941 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -33.519 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: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -613.732626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.732626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.858355 (E_RNA) where: Base-Base interactions energy: -453.347 where: short stacking energy: -171.984 Base-Backbone interact. energy: -0.034 local terms energy: -160.477767 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -607.187509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.187509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.408042 (E_RNA) where: Base-Base interactions energy: -454.817 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.005 local terms energy: -152.586433 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -600.012778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.012778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.138137 (E_RNA) where: Base-Base interactions energy: -434.736 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.001 local terms energy: -165.401161 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -559.829286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.829286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.354154 (E_RNA) where: Base-Base interactions energy: -414.746 where: short stacking energy: -149.844 Base-Backbone interact. energy: -1.049 local terms energy: -144.559786 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -41.839 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: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -547.919419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.919419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.119019 (E_RNA) where: Base-Base interactions energy: -411.628 where: short stacking energy: -154.312 Base-Backbone interact. energy: 0.242 local terms energy: -137.733422 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -41.565 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: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -541.984927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.984927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.793633 (E_RNA) where: Base-Base interactions energy: -400.449 where: short stacking energy: -154.192 Base-Backbone interact. energy: 2.166 local terms energy: -145.510954 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -542.660339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.660339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.622913 (E_RNA) where: Base-Base interactions energy: -396.390 where: short stacking energy: -150.401 Base-Backbone interact. energy: 1.555 local terms energy: -148.788745 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -525.775270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.775270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.596974 (E_RNA) where: Base-Base interactions energy: -377.976 where: short stacking energy: -144.461 Base-Backbone interact. energy: 0.466 local terms energy: -149.087306 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -465.911470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.911470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.646734 (E_RNA) where: Base-Base interactions energy: -339.664 where: short stacking energy: -124.999 Base-Backbone interact. energy: -0.943 local terms energy: -131.039870 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -487.720362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.720362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.387471 (E_RNA) where: Base-Base interactions energy: -372.467 where: short stacking energy: -133.554 Base-Backbone interact. energy: -0.425 local terms energy: -117.495647 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -614.936621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.936621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.179730 (E_RNA) where: Base-Base interactions energy: -440.443 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.002 local terms energy: -174.804490 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -602.310359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.310359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.883940 (E_RNA) where: Base-Base interactions energy: -444.149 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.063 local terms energy: -158.672262 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -48.942 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: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -598.717502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.717502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.734943 (E_RNA) where: Base-Base interactions energy: -448.568 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.001 local terms energy: -151.313328 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -564.376707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.376707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.912023 (E_RNA) where: Base-Base interactions energy: -410.484 where: short stacking energy: -151.598 Base-Backbone interact. energy: -0.428 local terms energy: -154.000055 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -543.732481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.732481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.768319 (E_RNA) where: Base-Base interactions energy: -407.853 where: short stacking energy: -151.721 Base-Backbone interact. energy: 0.897 local terms energy: -138.812539 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -536.741276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.741276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.434328 (E_RNA) where: Base-Base interactions energy: -407.126 where: short stacking energy: -146.589 Base-Backbone interact. energy: -0.572 local terms energy: -130.238134 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -544.249866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.249866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.055544 (E_RNA) where: Base-Base interactions energy: -401.272 where: short stacking energy: -144.533 Base-Backbone interact. energy: -1.766 local terms energy: -142.018262 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -533.168094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.168094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.912006 (E_RNA) where: Base-Base interactions energy: -397.467 where: short stacking energy: -151.309 Base-Backbone interact. energy: 3.569 local terms energy: -142.014051 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 2.744 (S_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: 292 Temperature: 1.300000 Total energy: -502.496290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.496290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.054233 (E_RNA) where: Base-Base interactions energy: -369.851 where: short stacking energy: -131.323 Base-Backbone interact. energy: -1.989 local terms energy: -131.213902 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -471.571028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.571028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.953901 (E_RNA) where: Base-Base interactions energy: -344.481 where: short stacking energy: -136.056 Base-Backbone interact. energy: 0.290 local terms energy: -137.762454 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 10.383 (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: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -609.774963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.774963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.807051 (E_RNA) where: Base-Base interactions energy: -448.320 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.001 local terms energy: -161.505780 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -606.154315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.154315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.424211 (E_RNA) where: Base-Base interactions energy: -445.222 where: short stacking energy: -169.984 Base-Backbone interact. energy: -0.124 local terms energy: -161.078410 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -50.708 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: 293 Temperature: 1.000000 Total energy: -597.391541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.391541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.561364 (E_RNA) where: Base-Base interactions energy: -441.247 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.002 local terms energy: -156.311734 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -566.641185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.641185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.129965 (E_RNA) where: Base-Base interactions energy: -422.634 where: short stacking energy: -155.894 Base-Backbone interact. energy: 0.716 local terms energy: -146.211437 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -41.917 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: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -552.882152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.882152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.085636 (E_RNA) where: Base-Base interactions energy: -413.757 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.662 local terms energy: -139.665937 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 1.203 (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: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -551.320448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.320448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.618226 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -140.937 Base-Backbone interact. energy: -1.223 local terms energy: -147.503383 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -39.404 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: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -536.947446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.947446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.179046 (E_RNA) where: Base-Base interactions energy: -398.295 where: short stacking energy: -152.594 Base-Backbone interact. energy: 2.411 local terms energy: -142.294846 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -529.534878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.534878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.779112 (E_RNA) where: Base-Base interactions energy: -400.747 where: short stacking energy: -143.548 Base-Backbone interact. energy: -0.685 local terms energy: -132.347102 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -508.350402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.350402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.939342 (E_RNA) where: Base-Base interactions energy: -375.053 where: short stacking energy: -142.473 Base-Backbone interact. energy: -0.191 local terms energy: -135.695541 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -441.707321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.707321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.303925 (E_RNA) where: Base-Base interactions energy: -339.552 where: short stacking energy: -127.971 Base-Backbone interact. energy: -0.356 local terms energy: -108.395393 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -610.011011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.011011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.637926 (E_RNA) where: Base-Base interactions energy: -441.614 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.007 local terms energy: -169.016453 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -50.859 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: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -602.469962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.469962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.845471 (E_RNA) where: Base-Base interactions energy: -444.740 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.333 local terms energy: -157.772658 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -49.394 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: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -591.937637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.937637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.370295 (E_RNA) where: Base-Base interactions energy: -438.657 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.003 local terms energy: -154.310426 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -555.041084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.041084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.628668 (E_RNA) where: Base-Base interactions energy: -400.783 where: short stacking energy: -147.556 Base-Backbone interact. energy: 2.540 local terms energy: -157.385532 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -545.636761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.636761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.209807 (E_RNA) where: Base-Base interactions energy: -412.973 where: short stacking energy: -151.500 Base-Backbone interact. energy: -0.158 local terms energy: -133.511173 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -557.244125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.244125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.793731 (E_RNA) where: Base-Base interactions energy: -419.807 where: short stacking energy: -151.174 Base-Backbone interact. energy: 0.658 local terms energy: -138.644919 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -539.454304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.454304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.515971 (E_RNA) where: Base-Base interactions energy: -401.865 where: short stacking energy: -146.201 Base-Backbone interact. energy: -1.105 local terms energy: -137.545991 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -532.319471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.319471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.120921 (E_RNA) where: Base-Base interactions energy: -398.215 where: short stacking energy: -153.032 Base-Backbone interact. energy: -0.270 local terms energy: -135.635770 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -513.002348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.002348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.507525 (E_RNA) where: Base-Base interactions energy: -382.435 where: short stacking energy: -135.220 Base-Backbone interact. energy: -1.339 local terms energy: -135.733364 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -469.153850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.153850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.731580 (E_RNA) where: Base-Base interactions energy: -344.114 where: short stacking energy: -127.224 Base-Backbone interact. energy: -0.155 local terms energy: -128.462911 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -613.942489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.942489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.308737 (E_RNA) where: Base-Base interactions energy: -448.123 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.331 local terms energy: -165.854676 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -604.873173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.873173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.900510 (E_RNA) where: Base-Base interactions energy: -446.810 where: short stacking energy: -173.911 Base-Backbone interact. energy: 0.500 local terms energy: -158.590605 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -49.353 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: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -600.430971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.430971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.729102 (E_RNA) where: Base-Base interactions energy: -441.804 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.000 local terms energy: -160.492560 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -565.660846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.660846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.780482 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -158.050 Base-Backbone interact. energy: 1.826 local terms energy: -140.587784 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -38.266 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: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -545.659214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.659214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.986783 (E_RNA) where: Base-Base interactions energy: -408.217 where: short stacking energy: -155.921 Base-Backbone interact. energy: -1.319 local terms energy: -136.930829 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -554.699815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.699815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.720877 (E_RNA) where: Base-Base interactions energy: -426.657 where: short stacking energy: -163.269 Base-Backbone interact. energy: 10.533 local terms energy: -139.596479 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -41.133 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: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -539.459857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.459857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.164913 (E_RNA) where: Base-Base interactions energy: -405.920 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.281 local terms energy: -133.964607 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -511.086027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.086027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.283731 (E_RNA) where: Base-Base interactions energy: -384.154 where: short stacking energy: -140.562 Base-Backbone interact. energy: -0.602 local terms energy: -129.527598 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -510.761916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.761916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.013292 (E_RNA) where: Base-Base interactions energy: -399.053 where: short stacking energy: -143.299 Base-Backbone interact. energy: 2.278 local terms energy: -114.237852 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -456.487083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.487083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.648304 (E_RNA) where: Base-Base interactions energy: -343.139 where: short stacking energy: -125.576 Base-Backbone interact. energy: -0.431 local terms energy: -115.077836 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -623.110415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.110415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.146506 (E_RNA) where: Base-Base interactions energy: -449.672 where: short stacking energy: -174.458 Base-Backbone interact. energy: -0.213 local terms energy: -173.261402 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -603.735703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.735703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.871645 (E_RNA) where: Base-Base interactions energy: -446.392 where: short stacking energy: -170.393 Base-Backbone interact. energy: 2.336 local terms energy: -159.815381 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -50.501 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: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -595.041076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.041076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.214078 (E_RNA) where: Base-Base interactions energy: -433.499 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.156 local terms energy: -162.525707 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -562.042604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.042604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.722803 (E_RNA) where: Base-Base interactions energy: -413.480 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.205 local terms energy: -149.037714 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -40.137 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: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -557.740622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.740622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.378852 (E_RNA) where: Base-Base interactions energy: -412.438 where: short stacking energy: -148.946 Base-Backbone interact. energy: -0.174 local terms energy: -145.767409 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -554.776924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.776924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.400999 (E_RNA) where: Base-Base interactions energy: -412.040 where: short stacking energy: -148.442 Base-Backbone interact. energy: -1.187 local terms energy: -142.174232 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -38.948 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: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -540.930386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.930386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.025489 (E_RNA) where: Base-Base interactions energy: -409.260 where: short stacking energy: -146.618 Base-Backbone interact. energy: 0.381 local terms energy: -134.146239 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -521.008813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.008813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.892932 (E_RNA) where: Base-Base interactions energy: -401.189 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.452 local terms energy: -120.251817 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -456.075224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.075224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.856301 (E_RNA) where: Base-Base interactions energy: -347.513 where: short stacking energy: -122.561 Base-Backbone interact. energy: -0.211 local terms energy: -114.132652 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -30.354 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -509.838338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.838338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.141718 (E_RNA) where: Base-Base interactions energy: -387.119 where: short stacking energy: -142.906 Base-Backbone interact. energy: -0.430 local terms energy: -123.593266 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -614.058037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.058037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.330103 (E_RNA) where: Base-Base interactions energy: -451.256 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.001 local terms energy: -163.072911 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -607.304757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.304757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.689885 (E_RNA) where: Base-Base interactions energy: -437.839 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.000 local terms energy: -169.850481 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -50.101 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: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -595.864343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.864343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.173266 (E_RNA) where: Base-Base interactions energy: -435.898 where: short stacking energy: -167.004 Base-Backbone interact. energy: 0.067 local terms energy: -160.341493 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -48.401 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: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -575.570906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.570906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.846834 (E_RNA) where: Base-Base interactions energy: -432.134 where: short stacking energy: -154.365 Base-Backbone interact. energy: 2.178 local terms energy: -145.891296 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -40.730 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: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -570.978628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.978628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.460345 (E_RNA) where: Base-Base interactions energy: -429.593 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.562 local terms energy: -141.305499 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -39.816 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: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -544.201087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.201087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.805867 (E_RNA) where: Base-Base interactions energy: -398.763 where: short stacking energy: -145.749 Base-Backbone interact. energy: -0.631 local terms energy: -145.412364 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -34.245 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: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -547.067534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.067534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.813177 (E_RNA) where: Base-Base interactions energy: -414.236 where: short stacking energy: -145.851 Base-Backbone interact. energy: 2.715 local terms energy: -136.833357 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.746 (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: 297 Temperature: 1.250000 Total energy: -525.986632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.986632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.378339 (E_RNA) where: Base-Base interactions energy: -393.455 where: short stacking energy: -135.325 Base-Backbone interact. energy: 1.787 local terms energy: -134.710983 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -35.572 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: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -446.708075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.708075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.219199 (E_RNA) where: Base-Base interactions energy: -321.758 where: short stacking energy: -119.756 Base-Backbone interact. energy: 0.309 local terms energy: -130.769796 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -486.254051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.254051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.827090 (E_RNA) where: Base-Base interactions energy: -365.514 where: short stacking energy: -124.768 Base-Backbone interact. energy: 0.047 local terms energy: -122.359687 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -617.616514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.616514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.336804 (E_RNA) where: Base-Base interactions energy: -450.762 where: short stacking energy: -172.698 Base-Backbone interact. energy: -0.002 local terms energy: -167.573423 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -52.975 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -608.856040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.856040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.310885 (E_RNA) where: Base-Base interactions energy: -438.352 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.129 local terms energy: -170.829472 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -613.003473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.003473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.170090 (E_RNA) where: Base-Base interactions energy: -444.423 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.293 local terms energy: -169.114593 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -583.873385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.873385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.242397 (E_RNA) where: Base-Base interactions energy: -427.954 where: short stacking energy: -155.664 Base-Backbone interact. energy: 0.040 local terms energy: -156.329263 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -39.747 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: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -556.558305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.558305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.332378 (E_RNA) where: Base-Base interactions energy: -415.596 where: short stacking energy: -150.200 Base-Backbone interact. energy: -0.898 local terms energy: -140.837900 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -532.487451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.487451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.563188 (E_RNA) where: Base-Base interactions energy: -397.845 where: short stacking energy: -145.020 Base-Backbone interact. energy: -0.601 local terms energy: -135.117332 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -531.623628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.623628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.141509 (E_RNA) where: Base-Base interactions energy: -396.203 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.408 local terms energy: -137.531179 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -527.429673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.429673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.397904 (E_RNA) where: Base-Base interactions energy: -396.258 where: short stacking energy: -145.065 Base-Backbone interact. energy: -0.547 local terms energy: -132.593041 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 1.968 (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: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -511.036090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.036090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.829577 (E_RNA) where: Base-Base interactions energy: -384.666 where: short stacking energy: -146.537 Base-Backbone interact. energy: 4.546 local terms energy: -132.708832 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -39.726 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: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -428.362736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.362736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.828099 (E_RNA) where: Base-Base interactions energy: -325.555 where: short stacking energy: -120.109 Base-Backbone interact. energy: -0.795 local terms energy: -106.477558 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -615.167140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.167140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.201121 (E_RNA) where: Base-Base interactions energy: -446.665 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.041 local terms energy: -168.494346 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -609.679789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.679789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.899054 (E_RNA) where: Base-Base interactions energy: -444.058 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.001 local terms energy: -165.840388 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -593.675659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.675659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.003005 (E_RNA) where: Base-Base interactions energy: -429.732 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.003 local terms energy: -165.217285 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -562.283659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.283659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.720072 (E_RNA) where: Base-Base interactions energy: -418.826 where: short stacking energy: -155.994 Base-Backbone interact. energy: 2.666 local terms energy: -146.868043 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -563.717218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.717218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.437738 (E_RNA) where: Base-Base interactions energy: -414.872 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.047 local terms energy: -149.518430 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -41.702 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: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -541.213728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.213728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.666152 (E_RNA) where: Base-Base interactions energy: -401.918 where: short stacking energy: -143.371 Base-Backbone interact. energy: 0.475 local terms energy: -140.222929 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -537.284033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.284033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.429015 (E_RNA) where: Base-Base interactions energy: -398.153 where: short stacking energy: -145.140 Base-Backbone interact. energy: -0.483 local terms energy: -139.792166 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -37.243 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: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -511.636629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.636629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.863384 (E_RNA) where: Base-Base interactions energy: -370.169 where: short stacking energy: -136.821 Base-Backbone interact. energy: -1.424 local terms energy: -145.270309 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 5.227 (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: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -505.483259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.483259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.253629 (E_RNA) where: Base-Base interactions energy: -381.510 where: short stacking energy: -143.587 Base-Backbone interact. energy: 2.478 local terms energy: -129.220774 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -436.577090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.577090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.959225 (E_RNA) where: Base-Base interactions energy: -328.165 where: short stacking energy: -119.002 Base-Backbone interact. energy: 0.609 local terms energy: -114.403028 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -5.113 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -615.312369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.312369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.645195 (E_RNA) where: Base-Base interactions energy: -452.737 where: short stacking energy: -176.747 Base-Backbone interact. energy: -0.001 local terms energy: -162.907685 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -604.932915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.932915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.340086 (E_RNA) where: Base-Base interactions energy: -443.508 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.003 local terms energy: -161.828994 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -594.155945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.155945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.350423 (E_RNA) where: Base-Base interactions energy: -437.940 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.041 local terms energy: -158.687581 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -554.125377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.125377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.823934 (E_RNA) where: Base-Base interactions energy: -407.367 where: short stacking energy: -146.409 Base-Backbone interact. energy: 3.394 local terms energy: -150.850900 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -38.120 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: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -564.557786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.557786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.216458 (E_RNA) where: Base-Base interactions energy: -420.006 where: short stacking energy: -157.961 Base-Backbone interact. energy: 0.022 local terms energy: -145.233158 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -540.109363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.109363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.480480 (E_RNA) where: Base-Base interactions energy: -405.837 where: short stacking energy: -151.814 Base-Backbone interact. energy: 1.165 local terms energy: -135.808784 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -38.867 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: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -518.669330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.669330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.542185 (E_RNA) where: Base-Base interactions energy: -381.712 where: short stacking energy: -143.901 Base-Backbone interact. energy: -0.099 local terms energy: -138.731131 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -523.905548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.905548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.310287 (E_RNA) where: Base-Base interactions energy: -397.643 where: short stacking energy: -142.150 Base-Backbone interact. energy: 0.990 local terms energy: -127.657756 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -36.945 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: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -518.166623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.166623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.951929 (E_RNA) where: Base-Base interactions energy: -385.309 where: short stacking energy: -142.565 Base-Backbone interact. energy: -1.132 local terms energy: -133.511091 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -470.204739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.204739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.546246 (E_RNA) where: Base-Base interactions energy: -347.767 where: short stacking energy: -133.324 Base-Backbone interact. energy: -0.429 local terms energy: -128.349860 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -608.045932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.045932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.191957 (E_RNA) where: Base-Base interactions energy: -440.743 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.165 local terms energy: -167.405676 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -599.026873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.026873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.075500 (E_RNA) where: Base-Base interactions energy: -447.992 where: short stacking energy: -172.900 Base-Backbone interact. energy: -0.006 local terms energy: -152.998132 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -594.721457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.721457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.967866 (E_RNA) where: Base-Base interactions energy: -439.939 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.042 local terms energy: -155.112569 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -577.280635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.280635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.757245 (E_RNA) where: Base-Base interactions energy: -434.333 where: short stacking energy: -162.568 Base-Backbone interact. energy: -1.113 local terms energy: -142.310582 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -43.384 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: 301 Temperature: 1.100000 Total energy: -573.955240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.955240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.155522 (E_RNA) where: Base-Base interactions energy: -424.938 where: short stacking energy: -152.616 Base-Backbone interact. energy: 0.282 local terms energy: -150.499110 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -42.431 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: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -533.450893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.450893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.867632 (E_RNA) where: Base-Base interactions energy: -390.298 where: short stacking energy: -147.945 Base-Backbone interact. energy: -1.086 local terms energy: -146.484142 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -527.482428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.482428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.971355 (E_RNA) where: Base-Base interactions energy: -397.028 where: short stacking energy: -144.144 Base-Backbone interact. energy: -0.219 local terms energy: -132.724305 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -533.877953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.877953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.207869 (E_RNA) where: Base-Base interactions energy: -400.790 where: short stacking energy: -146.778 Base-Backbone interact. energy: -0.858 local terms energy: -132.559283 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -538.057371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.057371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.209761 (E_RNA) where: Base-Base interactions energy: -407.537 where: short stacking energy: -155.459 Base-Backbone interact. energy: 4.095 local terms energy: -136.766882 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -39.533 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: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -445.801888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.801888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.535692 (E_RNA) where: Base-Base interactions energy: -343.288 where: short stacking energy: -122.963 Base-Backbone interact. energy: -1.428 local terms energy: -106.819633 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -615.366201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.366201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.620396 (E_RNA) where: Base-Base interactions energy: -447.326 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.002 local terms energy: -168.292622 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -604.341204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.341204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.410771 (E_RNA) where: Base-Base interactions energy: -441.443 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.000 local terms energy: -163.965586 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -604.649261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.649261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.898403 (E_RNA) where: Base-Base interactions energy: -442.438 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.002 local terms energy: -163.421951 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -567.711970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.711970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.118938 (E_RNA) where: Base-Base interactions energy: -425.018 where: short stacking energy: -155.974 Base-Backbone interact. energy: 3.241 local terms energy: -146.342487 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -548.207542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.207542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.269385 (E_RNA) where: Base-Base interactions energy: -404.903 where: short stacking energy: -141.877 Base-Backbone interact. energy: -0.398 local terms energy: -144.967488 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -560.309217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.309217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.703076 (E_RNA) where: Base-Base interactions energy: -416.764 where: short stacking energy: -155.718 Base-Backbone interact. energy: -1.156 local terms energy: -142.783324 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -545.952305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.952305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.862249 (E_RNA) where: Base-Base interactions energy: -405.801 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.761 local terms energy: -140.299676 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -540.509075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.509075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.262212 (E_RNA) where: Base-Base interactions energy: -421.587 where: short stacking energy: -158.801 Base-Backbone interact. energy: 6.094 local terms energy: -125.768314 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -38.225 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: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -522.902243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.902243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.582500 (E_RNA) where: Base-Base interactions energy: -396.781 where: short stacking energy: -142.665 Base-Backbone interact. energy: -0.090 local terms energy: -126.711667 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -448.208880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.208880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.544178 (E_RNA) where: Base-Base interactions energy: -338.828 where: short stacking energy: -121.551 Base-Backbone interact. energy: -1.144 local terms energy: -117.571525 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 9.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -613.142121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.142121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.336817 (E_RNA) where: Base-Base interactions energy: -447.754 where: short stacking energy: -174.088 Base-Backbone interact. energy: -0.002 local terms energy: -165.580858 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -48.787 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: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -604.002552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.002552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.588884 (E_RNA) where: Base-Base interactions energy: -438.823 where: short stacking energy: -169.454 Base-Backbone interact. energy: -1.149 local terms energy: -164.616453 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -591.943947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.943947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.275770 (E_RNA) where: Base-Base interactions energy: -430.089 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.123 local terms energy: -165.059662 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.996 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -566.020024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.020024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.548923 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.260 local terms energy: -142.758062 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -560.883232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.883232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.662387 (E_RNA) where: Base-Base interactions energy: -414.519 where: short stacking energy: -152.580 Base-Backbone interact. energy: 0.378 local terms energy: -147.521852 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -546.779882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.779882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.553087 (E_RNA) where: Base-Base interactions energy: -406.806 where: short stacking energy: -149.382 Base-Backbone interact. energy: -1.252 local terms energy: -140.495503 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -41.769 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: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -532.775456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.775456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.140327 (E_RNA) where: Base-Base interactions energy: -399.284 where: short stacking energy: -147.718 Base-Backbone interact. energy: 1.556 local terms energy: -136.412460 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -534.138710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.138710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.600385 (E_RNA) where: Base-Base interactions energy: -392.275 where: short stacking energy: -150.365 Base-Backbone interact. energy: -1.241 local terms energy: -142.084704 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -42.359 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: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -500.629346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.629346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.855217 (E_RNA) where: Base-Base interactions energy: -387.157 where: short stacking energy: -145.449 Base-Backbone interact. energy: 2.198 local terms energy: -118.896869 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -452.495095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.495095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.255374 (E_RNA) where: Base-Base interactions energy: -346.741 where: short stacking energy: -129.141 Base-Backbone interact. energy: 1.945 local terms energy: -111.459379 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -617.895686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.895686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.022131 (E_RNA) where: Base-Base interactions energy: -446.361 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.239 local terms energy: -171.422294 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -50.539 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: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -609.327810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.327810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.667513 (E_RNA) where: Base-Base interactions energy: -449.412 where: short stacking energy: -173.657 Base-Backbone interact. energy: -0.013 local terms energy: -160.277285 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -593.849549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.849549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.110387 (E_RNA) where: Base-Base interactions energy: -435.570 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.159 local terms energy: -161.522930 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -566.988250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.988250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.331317 (E_RNA) where: Base-Base interactions energy: -420.589 where: short stacking energy: -149.970 Base-Backbone interact. energy: -0.063 local terms energy: -146.679124 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -40.510 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: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -551.405216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.405216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.456365 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -153.919 Base-Backbone interact. energy: 3.710 local terms energy: -136.908634 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -40.105 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: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -556.433320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.433320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.146165 (E_RNA) where: Base-Base interactions energy: -400.642 where: short stacking energy: -147.704 Base-Backbone interact. energy: -1.101 local terms energy: -155.403110 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -533.957271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.957271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.949726 (E_RNA) where: Base-Base interactions energy: -410.202 where: short stacking energy: -149.856 Base-Backbone interact. energy: -0.454 local terms energy: -124.293096 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -509.273383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.273383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.199452 (E_RNA) where: Base-Base interactions energy: -386.311 where: short stacking energy: -140.136 Base-Backbone interact. energy: -0.977 local terms energy: -124.911779 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -520.053652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.053652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.755518 (E_RNA) where: Base-Base interactions energy: -386.729 where: short stacking energy: -139.832 Base-Backbone interact. energy: -1.130 local terms energy: -132.896475 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -38.945 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: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -439.053993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.053993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.983018 (E_RNA) where: Base-Base interactions energy: -336.562 where: short stacking energy: -127.566 Base-Backbone interact. energy: -0.110 local terms energy: -108.311592 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -609.585820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.585820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.850082 (E_RNA) where: Base-Base interactions energy: -445.570 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.291 local terms energy: -163.988440 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -50.570 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: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -611.570699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.570699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.720655 (E_RNA) where: Base-Base interactions energy: -446.929 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.002 local terms energy: -164.789803 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -594.053118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.053118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.314238 (E_RNA) where: Base-Base interactions energy: -429.493 where: short stacking energy: -156.511 Base-Backbone interact. energy: -0.052 local terms energy: -165.049600 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -567.938761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.938761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.554897 (E_RNA) where: Base-Base interactions energy: -420.330 where: short stacking energy: -156.852 Base-Backbone interact. energy: 0.490 local terms energy: -148.715281 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -38.698 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: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -562.809841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.809841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.731004 (E_RNA) where: Base-Base interactions energy: -416.434 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.447 local terms energy: -146.850113 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -41.537 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: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -553.720670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.720670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.623557 (E_RNA) where: Base-Base interactions energy: -405.247 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.897 local terms energy: -148.480085 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -39.916 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: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -546.926551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.926551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.711925 (E_RNA) where: Base-Base interactions energy: -404.344 where: short stacking energy: -150.940 Base-Backbone interact. energy: -0.572 local terms energy: -142.795839 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -41.792 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: 305 Temperature: 1.250000 Total energy: -515.552748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.552748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.861225 (E_RNA) where: Base-Base interactions energy: -379.563 where: short stacking energy: -140.831 Base-Backbone interact. energy: -0.610 local terms energy: -136.687968 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -519.668414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.668414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.277378 (E_RNA) where: Base-Base interactions energy: -382.961 where: short stacking energy: -142.022 Base-Backbone interact. energy: 0.018 local terms energy: -139.333820 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -438.955902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.955902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.416332 (E_RNA) where: Base-Base interactions energy: -345.504 where: short stacking energy: -117.556 Base-Backbone interact. energy: 5.244 local terms energy: -107.155596 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -29.610 Dist. restrs. and SS energy: 8.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -612.394426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.394426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.540265 (E_RNA) where: Base-Base interactions energy: -444.754 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.000 local terms energy: -167.786549 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -599.829640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.829640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.861677 (E_RNA) where: Base-Base interactions energy: -448.742 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.001 local terms energy: -151.119620 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -597.323029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.323029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.505798 (E_RNA) where: Base-Base interactions energy: -432.604 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.004 local terms energy: -165.682368 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -563.676220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.676220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.856560 (E_RNA) where: Base-Base interactions energy: -428.201 where: short stacking energy: -153.414 Base-Backbone interact. energy: 1.211 local terms energy: -136.867053 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -559.652775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.652775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.317855 (E_RNA) where: Base-Base interactions energy: -414.876 where: short stacking energy: -156.076 Base-Backbone interact. energy: -1.186 local terms energy: -144.255958 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -42.799 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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -545.164780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.164780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.505449 (E_RNA) where: Base-Base interactions energy: -409.578 where: short stacking energy: -152.856 Base-Backbone interact. energy: -1.537 local terms energy: -134.390689 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -529.538902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.538902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.606284 (E_RNA) where: Base-Base interactions energy: -390.585 where: short stacking energy: -144.666 Base-Backbone interact. energy: -0.344 local terms energy: -140.677249 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -525.897645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.897645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.586315 (E_RNA) where: Base-Base interactions energy: -389.361 where: short stacking energy: -150.181 Base-Backbone interact. energy: -1.802 local terms energy: -137.423155 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -521.014453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.014453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.703015 (E_RNA) where: Base-Base interactions energy: -392.613 where: short stacking energy: -139.934 Base-Backbone interact. energy: 6.665 local terms energy: -136.755049 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -454.819569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.819569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.986499 (E_RNA) where: Base-Base interactions energy: -341.978 where: short stacking energy: -129.307 Base-Backbone interact. energy: 0.070 local terms energy: -120.078322 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 7.167 (S_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: 307 Temperature: 0.900000 Total energy: -612.886352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.886352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.995709 (E_RNA) where: Base-Base interactions energy: -448.562 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.001 local terms energy: -164.433342 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -606.308593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.308593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.600540 (E_RNA) where: Base-Base interactions energy: -443.733 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.001 local terms energy: -162.867451 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -50.160 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: 307 Temperature: 1.000000 Total energy: -603.510126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.510126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.154679 (E_RNA) where: Base-Base interactions energy: -439.727 where: short stacking energy: -173.479 Base-Backbone interact. energy: -0.001 local terms energy: -164.427031 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -572.068879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.068879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.643211 (E_RNA) where: Base-Base interactions energy: -415.602 where: short stacking energy: -151.504 Base-Backbone interact. energy: 3.755 local terms energy: -160.796338 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -40.009 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: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -562.437434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.437434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.770520 (E_RNA) where: Base-Base interactions energy: -410.975 where: short stacking energy: -153.006 Base-Backbone interact. energy: 1.175 local terms energy: -152.970110 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -545.327062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.327062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.831445 (E_RNA) where: Base-Base interactions energy: -404.767 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.101 local terms energy: -140.963971 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -547.492640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.492640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.331549 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -151.442 Base-Backbone interact. energy: 2.624 local terms energy: -143.462920 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -522.671811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.671811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.133119 (E_RNA) where: Base-Base interactions energy: -404.476 where: short stacking energy: -144.736 Base-Backbone interact. energy: 1.237 local terms energy: -121.893760 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -38.260 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: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -519.260297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.260297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.819579 (E_RNA) where: Base-Base interactions energy: -393.149 where: short stacking energy: -144.923 Base-Backbone interact. energy: 0.833 local terms energy: -128.504310 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -458.017456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.017456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.726854 (E_RNA) where: Base-Base interactions energy: -342.059 where: short stacking energy: -126.767 Base-Backbone interact. energy: 0.139 local terms energy: -121.666290 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 4.709 (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: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -610.003783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.003783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.074098 (E_RNA) where: Base-Base interactions energy: -449.827 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.165 local terms energy: -160.082851 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -610.465004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.465004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.659486 (E_RNA) where: Base-Base interactions energy: -446.781 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.123 local terms energy: -163.755885 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -607.044027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.044027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.373690 (E_RNA) where: Base-Base interactions energy: -450.976 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.576 local terms energy: -155.822020 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -565.924191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.924191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.216636 (E_RNA) where: Base-Base interactions energy: -419.862 where: short stacking energy: -153.205 Base-Backbone interact. energy: -0.376 local terms energy: -145.983574 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -551.310126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.310126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.798131 (E_RNA) where: Base-Base interactions energy: -396.670 where: short stacking energy: -147.378 Base-Backbone interact. energy: 0.180 local terms energy: -155.307967 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -39.673 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: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -556.374218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.374218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.168371 (E_RNA) where: Base-Base interactions energy: -419.933 where: short stacking energy: -153.443 Base-Backbone interact. energy: -0.802 local terms energy: -136.432760 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -549.133038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.133038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.942156 (E_RNA) where: Base-Base interactions energy: -407.396 where: short stacking energy: -151.301 Base-Backbone interact. energy: -0.269 local terms energy: -142.277042 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -517.407312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.407312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.023801 (E_RNA) where: Base-Base interactions energy: -372.808 where: short stacking energy: -138.713 Base-Backbone interact. energy: -0.361 local terms energy: -148.854853 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -498.904140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.904140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.185154 (E_RNA) where: Base-Base interactions energy: -379.436 where: short stacking energy: -143.927 Base-Backbone interact. energy: -1.563 local terms energy: -125.186202 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 7.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -443.589934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.589934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.389610 (E_RNA) where: Base-Base interactions energy: -341.869 where: short stacking energy: -122.207 Base-Backbone interact. energy: -0.083 local terms energy: -109.437903 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -607.805770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.805770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.993525 (E_RNA) where: Base-Base interactions energy: -450.418 where: short stacking energy: -173.388 Base-Backbone interact. energy: -0.131 local terms energy: -157.444241 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.821 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: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -608.389284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.389284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.061062 (E_RNA) where: Base-Base interactions energy: -444.730 where: short stacking energy: -169.136 Base-Backbone interact. energy: -0.245 local terms energy: -164.085482 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -596.574741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.574741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.972676 (E_RNA) where: Base-Base interactions energy: -442.694 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.004 local terms energy: -154.333737 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -553.738495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.738495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.009071 (E_RNA) where: Base-Base interactions energy: -405.714 where: short stacking energy: -147.936 Base-Backbone interact. energy: 0.962 local terms energy: -150.257607 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 1.271 (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: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -560.567259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.567259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.156343 (E_RNA) where: Base-Base interactions energy: -416.931 where: short stacking energy: -154.922 Base-Backbone interact. energy: 0.605 local terms energy: -144.831142 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -547.641571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.641571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.043235 (E_RNA) where: Base-Base interactions energy: -410.410 where: short stacking energy: -151.966 Base-Backbone interact. energy: 3.678 local terms energy: -141.311614 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -42.925 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: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -532.302714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.302714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.956166 (E_RNA) where: Base-Base interactions energy: -405.880 where: short stacking energy: -150.391 Base-Backbone interact. energy: 3.287 local terms energy: -130.363241 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -39.523 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: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -526.413453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.413453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.250968 (E_RNA) where: Base-Base interactions energy: -392.129 where: short stacking energy: -141.698 Base-Backbone interact. energy: -1.881 local terms energy: -133.240761 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -512.487618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.487618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.124499 (E_RNA) where: Base-Base interactions energy: -386.492 where: short stacking energy: -140.185 Base-Backbone interact. energy: 1.522 local terms energy: -128.153702 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -471.440369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.440369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.895337 (E_RNA) where: Base-Base interactions energy: -348.950 where: short stacking energy: -135.842 Base-Backbone interact. energy: -0.753 local terms energy: -130.192064 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 8.455 (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: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -611.056644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.056644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.412455 (E_RNA) where: Base-Base interactions energy: -434.861 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.021 local terms energy: -176.530232 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -51.084 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: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -603.661630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.661630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.774085 (E_RNA) where: Base-Base interactions energy: -449.377 where: short stacking energy: -173.589 Base-Backbone interact. energy: -0.001 local terms energy: -154.396849 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -560.700108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.700108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.299375 (E_RNA) where: Base-Base interactions energy: -410.272 where: short stacking energy: -154.367 Base-Backbone interact. energy: 1.546 local terms energy: -152.574063 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -41.900 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: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -598.506149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.506149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.806936 (E_RNA) where: Base-Base interactions energy: -443.990 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.281 local terms energy: -155.556434 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -566.572291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.572291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.142309 (E_RNA) where: Base-Base interactions energy: -416.894 where: short stacking energy: -158.991 Base-Backbone interact. energy: 0.557 local terms energy: -150.804915 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -543.592099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.592099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.628156 (E_RNA) where: Base-Base interactions energy: -409.661 where: short stacking energy: -154.319 Base-Backbone interact. energy: -0.664 local terms energy: -134.302789 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 1.036 (S_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: 310 Temperature: 1.200000 Total energy: -538.933375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.933375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.167289 (E_RNA) where: Base-Base interactions energy: -403.785 where: short stacking energy: -150.850 Base-Backbone interact. energy: -0.915 local terms energy: -135.467027 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -523.323464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.323464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.875030 (E_RNA) where: Base-Base interactions energy: -392.159 where: short stacking energy: -137.254 Base-Backbone interact. energy: 0.451 local terms energy: -132.166416 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -483.332676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.332676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.312983 (E_RNA) where: Base-Base interactions energy: -370.913 where: short stacking energy: -130.859 Base-Backbone interact. energy: -0.202 local terms energy: -114.197330 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -503.724102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.724102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.374349 (E_RNA) where: Base-Base interactions energy: -371.210 where: short stacking energy: -134.153 Base-Backbone interact. energy: -0.112 local terms energy: -133.051674 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -619.093647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.093647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.173078 (E_RNA) where: Base-Base interactions energy: -449.240 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.000 local terms energy: -169.932829 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -600.059884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.059884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.556151 (E_RNA) where: Base-Base interactions energy: -431.448 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.001 local terms energy: -170.106518 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 1.496 (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: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -562.911318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.911318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.571494 (E_RNA) where: Base-Base interactions energy: -424.745 where: short stacking energy: -158.718 Base-Backbone interact. energy: 0.345 local terms energy: -139.488350 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -564.042487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.042487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.470885 (E_RNA) where: Base-Base interactions energy: -423.075 where: short stacking energy: -150.263 Base-Backbone interact. energy: 1.434 local terms energy: -143.628152 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -577.907450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.907450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.295541 (E_RNA) where: Base-Base interactions energy: -425.209 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.008 local terms energy: -153.078064 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -543.614661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.614661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.437552 (E_RNA) where: Base-Base interactions energy: -405.763 where: short stacking energy: -142.424 Base-Backbone interact. energy: -0.550 local terms energy: -138.124409 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -38.553 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: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -523.947494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.947494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.092783 (E_RNA) where: Base-Base interactions energy: -397.659 where: short stacking energy: -137.900 Base-Backbone interact. energy: 0.539 local terms energy: -127.973206 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -37.143 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: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -532.035075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.035075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.999158 (E_RNA) where: Base-Base interactions energy: -403.110 where: short stacking energy: -138.553 Base-Backbone interact. energy: 0.105 local terms energy: -129.994063 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -38.760 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: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -474.058088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.058088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.351744 (E_RNA) where: Base-Base interactions energy: -352.847 where: short stacking energy: -132.127 Base-Backbone interact. energy: 0.243 local terms energy: -125.747735 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -493.023278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.023278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.370321 (E_RNA) where: Base-Base interactions energy: -377.221 where: short stacking energy: -138.599 Base-Backbone interact. energy: -0.424 local terms energy: -120.725740 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -598.231009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.231009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.441373 (E_RNA) where: Base-Base interactions energy: -438.859 where: short stacking energy: -168.487 Base-Backbone interact. energy: -0.082 local terms energy: -160.543101 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -606.239444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.239444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.363827 (E_RNA) where: Base-Base interactions energy: -440.005 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.042 local terms energy: -166.316983 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -50.371 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: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -574.717892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.717892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.510055 (E_RNA) where: Base-Base interactions energy: -423.561 where: short stacking energy: -155.050 Base-Backbone interact. energy: 0.683 local terms energy: -152.632099 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -38.666 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: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -559.435606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.435606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.983144 (E_RNA) where: Base-Base interactions energy: -416.675 where: short stacking energy: -148.930 Base-Backbone interact. energy: 1.792 local terms energy: -145.099985 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -593.055011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.055011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.145403 (E_RNA) where: Base-Base interactions energy: -439.869 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.002 local terms energy: -153.274669 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -537.441093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.441093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.851856 (E_RNA) where: Base-Base interactions energy: -393.425 where: short stacking energy: -148.055 Base-Backbone interact. energy: -1.133 local terms energy: -144.293755 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -39.134 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: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -535.123069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.123069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.973454 (E_RNA) where: Base-Base interactions energy: -398.248 where: short stacking energy: -150.696 Base-Backbone interact. energy: 0.935 local terms energy: -139.660185 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 1.850 (S_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: 312 Temperature: 1.250000 Total energy: -524.646080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.646080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.145270 (E_RNA) where: Base-Base interactions energy: -396.604 where: short stacking energy: -141.886 Base-Backbone interact. energy: 0.978 local terms energy: -129.520002 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -36.829 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: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -517.114724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.114724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.071552 (E_RNA) where: Base-Base interactions energy: -389.745 where: short stacking energy: -138.144 Base-Backbone interact. energy: 0.570 local terms energy: -130.897154 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -485.222566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.222566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.989331 (E_RNA) where: Base-Base interactions energy: -373.277 where: short stacking energy: -132.789 Base-Backbone interact. energy: 0.848 local terms energy: -114.560071 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -597.755213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.755213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.093072 (E_RNA) where: Base-Base interactions energy: -447.183 where: short stacking energy: -171.930 Base-Backbone interact. energy: -0.001 local terms energy: -150.909294 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -47.328 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: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -606.865002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.865002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.940504 (E_RNA) where: Base-Base interactions energy: -440.979 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.045 local terms energy: -165.972309 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -563.042019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.042019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.719560 (E_RNA) where: Base-Base interactions energy: -419.277 where: short stacking energy: -152.089 Base-Backbone interact. energy: 0.943 local terms energy: -145.385910 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -40.915 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: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -592.436785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.436785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.637500 (E_RNA) where: Base-Base interactions energy: -439.654 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.000 local terms energy: -152.983041 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.189 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: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -546.957134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.957134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.741894 (E_RNA) where: Base-Base interactions energy: -414.352 where: short stacking energy: -156.437 Base-Backbone interact. energy: 1.077 local terms energy: -135.106161 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -545.454304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.454304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.405888 (E_RNA) where: Base-Base interactions energy: -405.259 where: short stacking energy: -147.132 Base-Backbone interact. energy: -0.503 local terms energy: -140.644654 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -543.889382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.889382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.628290 (E_RNA) where: Base-Base interactions energy: -408.491 where: short stacking energy: -151.474 Base-Backbone interact. energy: -2.124 local terms energy: -134.150461 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -499.244598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.244598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.378120 (E_RNA) where: Base-Base interactions energy: -380.212 where: short stacking energy: -144.437 Base-Backbone interact. energy: -0.573 local terms energy: -122.706538 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -528.048381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.048381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.159038 (E_RNA) where: Base-Base interactions energy: -399.770 where: short stacking energy: -141.874 Base-Backbone interact. energy: -0.527 local terms energy: -130.862268 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -494.856940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.856940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.471896 (E_RNA) where: Base-Base interactions energy: -367.386 where: short stacking energy: -138.323 Base-Backbone interact. energy: 1.333 local terms energy: -130.418364 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -35.010 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: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -605.275516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.275516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.373059 (E_RNA) where: Base-Base interactions energy: -440.484 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.041 local terms energy: -165.452645 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -604.956754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.956754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.057809 (E_RNA) where: Base-Base interactions energy: -441.329 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.576 local terms energy: -163.152910 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -598.151164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.151164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.443878 (E_RNA) where: Base-Base interactions energy: -435.078 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.123 local terms energy: -164.108446 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -561.890734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.890734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.436129 (E_RNA) where: Base-Base interactions energy: -421.927 where: short stacking energy: -154.333 Base-Backbone interact. energy: -0.329 local terms energy: -140.179890 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -38.853 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: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -549.597225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.597225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.131850 (E_RNA) where: Base-Base interactions energy: -413.665 where: short stacking energy: -155.879 Base-Backbone interact. energy: -1.125 local terms energy: -137.342046 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -547.253963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.253963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.115638 (E_RNA) where: Base-Base interactions energy: -410.233 where: short stacking energy: -149.300 Base-Backbone interact. energy: 9.883 local terms energy: -147.766289 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -40.009 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: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -550.495313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.495313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.998269 (E_RNA) where: Base-Base interactions energy: -415.380 where: short stacking energy: -157.175 Base-Backbone interact. energy: -1.043 local terms energy: -134.575352 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -504.520201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.520201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.498446 (E_RNA) where: Base-Base interactions energy: -389.045 where: short stacking energy: -140.731 Base-Backbone interact. energy: -0.598 local terms energy: -116.855988 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -530.059408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.059408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.627955 (E_RNA) where: Base-Base interactions energy: -403.841 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.931 local terms energy: -125.855128 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -41.785 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: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -465.712323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.712323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.088765 (E_RNA) where: Base-Base interactions energy: -347.189 where: short stacking energy: -124.822 Base-Backbone interact. energy: 1.085 local terms energy: -124.318792 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -607.117228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.117228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.251635 (E_RNA) where: Base-Base interactions energy: -447.872 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.152 local terms energy: -159.227769 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -50.935 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: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -609.747406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.747406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.887693 (E_RNA) where: Base-Base interactions energy: -444.902 where: short stacking energy: -170.420 Base-Backbone interact. energy: -0.000 local terms energy: -164.984956 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -51.478 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: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -599.161500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.161500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.738846 (E_RNA) where: Base-Base interactions energy: -438.090 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.216 local terms energy: -161.432875 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -558.042060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.042060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.524440 (E_RNA) where: Base-Base interactions energy: -428.356 where: short stacking energy: -159.236 Base-Backbone interact. energy: 2.119 local terms energy: -132.287808 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -558.695943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.695943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.277588 (E_RNA) where: Base-Base interactions energy: -412.983 where: short stacking energy: -152.300 Base-Backbone interact. energy: -1.256 local terms energy: -145.038971 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -552.001821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.001821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.558773 (E_RNA) where: Base-Base interactions energy: -402.825 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.402 local terms energy: -149.331470 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -39.719 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: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -540.441432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.441432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.730425 (E_RNA) where: Base-Base interactions energy: -400.061 where: short stacking energy: -142.287 Base-Backbone interact. energy: 0.747 local terms energy: -141.416719 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -512.140582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.140582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.512304 (E_RNA) where: Base-Base interactions energy: -400.656 where: short stacking energy: -150.659 Base-Backbone interact. energy: 3.395 local terms energy: -116.250899 where: bonds (distance) C4'-P energy: -11.154 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -502.483606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.483606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.816205 (E_RNA) where: Base-Base interactions energy: -374.609 where: short stacking energy: -137.007 Base-Backbone interact. energy: -0.123 local terms energy: -131.083372 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -38.643 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: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -476.819530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.819530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.087103 (E_RNA) where: Base-Base interactions energy: -355.078 where: short stacking energy: -132.764 Base-Backbone interact. energy: -0.357 local terms energy: -124.652752 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -36.431 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: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -611.067629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.067629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.663936 (E_RNA) where: Base-Base interactions energy: -441.574 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.139 local terms energy: -169.951018 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -613.523952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.523952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.896086 (E_RNA) where: Base-Base interactions energy: -446.768 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.001 local terms energy: -168.451095 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -603.122846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.122846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.423844 (E_RNA) where: Base-Base interactions energy: -442.855 where: short stacking energy: -167.636 Base-Backbone interact. energy: -0.002 local terms energy: -160.566764 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -49.033 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: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -573.180439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.180439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.628505 (E_RNA) where: Base-Base interactions energy: -434.642 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.764 local terms energy: -138.222729 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -39.068 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: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -564.771998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.771998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.815956 (E_RNA) where: Base-Base interactions energy: -413.642 where: short stacking energy: -160.089 Base-Backbone interact. energy: 0.098 local terms energy: -152.272566 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -555.227911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.227911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.797243 (E_RNA) where: Base-Base interactions energy: -417.725 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.131 local terms energy: -138.941808 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -546.906101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.906101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.759754 (E_RNA) where: Base-Base interactions energy: -410.405 where: short stacking energy: -147.515 Base-Backbone interact. energy: -1.917 local terms energy: -136.056409 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -532.921140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.921140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.302992 (E_RNA) where: Base-Base interactions energy: -402.244 where: short stacking energy: -151.023 Base-Backbone interact. energy: 0.464 local terms energy: -131.523553 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -526.566901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.566901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.105740 (E_RNA) where: Base-Base interactions energy: -396.472 where: short stacking energy: -140.111 Base-Backbone interact. energy: 1.647 local terms energy: -133.627510 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -476.909507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.909507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.252848 (E_RNA) where: Base-Base interactions energy: -349.620 where: short stacking energy: -130.827 Base-Backbone interact. energy: -0.213 local terms energy: -130.420651 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -609.633670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.633670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.800958 (E_RNA) where: Base-Base interactions energy: -441.571 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.463 local terms energy: -168.738653 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -602.584759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.584759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.918541 (E_RNA) where: Base-Base interactions energy: -441.072 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.002 local terms energy: -161.844417 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -52.691 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: 317 Temperature: 1.000000 Total energy: -597.387870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.387870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.950402 (E_RNA) where: Base-Base interactions energy: -436.010 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.013 local terms energy: -163.854050 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -572.196919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.196919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.426777 (E_RNA) where: Base-Base interactions energy: -433.528 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.030 local terms energy: -138.868894 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -550.085246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.085246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.198788 (E_RNA) where: Base-Base interactions energy: -415.799 where: short stacking energy: -151.238 Base-Backbone interact. energy: -0.848 local terms energy: -134.551240 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -541.821222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.821222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.047130 (E_RNA) where: Base-Base interactions energy: -397.883 where: short stacking energy: -148.233 Base-Backbone interact. energy: -0.709 local terms energy: -145.000590 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -533.690587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.690587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.525805 (E_RNA) where: Base-Base interactions energy: -403.654 where: short stacking energy: -144.973 Base-Backbone interact. energy: 3.369 local terms energy: -137.005591 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.765 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -523.105513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.105513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.837899 (E_RNA) where: Base-Base interactions energy: -388.969 where: short stacking energy: -136.256 Base-Backbone interact. energy: 0.412 local terms energy: -137.281484 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -516.275583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.275583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.520373 (E_RNA) where: Base-Base interactions energy: -396.109 where: short stacking energy: -140.360 Base-Backbone interact. energy: -1.279 local terms energy: -120.133102 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -35.676 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: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -473.639661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.639661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.133946 (E_RNA) where: Base-Base interactions energy: -366.901 where: short stacking energy: -139.297 Base-Backbone interact. energy: -0.412 local terms energy: -109.893088 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -610.951170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.951170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.217128 (E_RNA) where: Base-Base interactions energy: -447.115 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.006 local terms energy: -164.096004 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -602.645957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.645957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.049877 (E_RNA) where: Base-Base interactions energy: -443.149 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.075 local terms energy: -160.573035 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -570.611789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.611789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.842635 (E_RNA) where: Base-Base interactions energy: -423.066 where: short stacking energy: -156.901 Base-Backbone interact. energy: 0.921 local terms energy: -148.697185 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -602.152922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.152922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.367539 (E_RNA) where: Base-Base interactions energy: -431.026 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.241 local terms energy: -171.101000 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -564.051051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.051051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.858317 (E_RNA) where: Base-Base interactions energy: -423.066 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.317 local terms energy: -141.474915 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -537.118251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.118251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.062545 (E_RNA) where: Base-Base interactions energy: -398.265 where: short stacking energy: -147.678 Base-Backbone interact. energy: 1.302 local terms energy: -141.099336 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -39.611 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: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -514.894136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.894136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.507993 (E_RNA) where: Base-Base interactions energy: -388.725 where: short stacking energy: -135.948 Base-Backbone interact. energy: -0.010 local terms energy: -128.109327 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -534.870449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.870449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.305224 (E_RNA) where: Base-Base interactions energy: -404.745 where: short stacking energy: -151.685 Base-Backbone interact. energy: -0.437 local terms energy: -131.878492 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -514.304575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.304575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.877333 (E_RNA) where: Base-Base interactions energy: -379.803 where: short stacking energy: -139.122 Base-Backbone interact. energy: -1.154 local terms energy: -135.919643 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -487.739133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.739133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.151482 (E_RNA) where: Base-Base interactions energy: -371.179 where: short stacking energy: -135.178 Base-Backbone interact. energy: 0.019 local terms energy: -120.991640 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -612.963786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.963786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.097036 (E_RNA) where: Base-Base interactions energy: -445.968 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.127 local terms energy: -167.002186 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -606.176290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.176290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.360478 (E_RNA) where: Base-Base interactions energy: -441.756 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.000 local terms energy: -164.604133 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -574.880753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.880753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.340465 (E_RNA) where: Base-Base interactions energy: -417.786 where: short stacking energy: -153.161 Base-Backbone interact. energy: 1.279 local terms energy: -158.833640 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -42.359 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: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -598.633744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.633744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.140220 (E_RNA) where: Base-Base interactions energy: -435.503 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.002 local terms energy: -163.635079 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -48.527 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: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -565.593849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.593849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.935693 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -158.367 Base-Backbone interact. energy: 0.027 local terms energy: -144.362951 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -537.652358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.652358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.903664 (E_RNA) where: Base-Base interactions energy: -402.776 where: short stacking energy: -141.881 Base-Backbone interact. energy: -0.110 local terms energy: -136.017720 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -511.248652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.248652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.925654 (E_RNA) where: Base-Base interactions energy: -390.495 where: short stacking energy: -142.157 Base-Backbone interact. energy: -0.452 local terms energy: -125.732915 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -522.320830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.320830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.492984 (E_RNA) where: Base-Base interactions energy: -394.262 where: short stacking energy: -148.043 Base-Backbone interact. energy: 1.408 local terms energy: -130.638966 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -507.244321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.244321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.705637 (E_RNA) where: Base-Base interactions energy: -389.695 where: short stacking energy: -145.888 Base-Backbone interact. energy: -0.481 local terms energy: -118.111263 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -481.902620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.902620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.851362 (E_RNA) where: Base-Base interactions energy: -354.571 where: short stacking energy: -131.391 Base-Backbone interact. energy: -0.056 local terms energy: -129.224381 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -610.815816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.815816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.030229 (E_RNA) where: Base-Base interactions energy: -448.039 where: short stacking energy: -172.995 Base-Backbone interact. energy: -0.001 local terms energy: -162.989961 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -50.582 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: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -610.117444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.117444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.212204 (E_RNA) where: Base-Base interactions energy: -447.437 where: short stacking energy: -173.403 Base-Backbone interact. energy: -0.011 local terms energy: -162.764211 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -571.588369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.588369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.830523 (E_RNA) where: Base-Base interactions energy: -424.987 where: short stacking energy: -156.678 Base-Backbone interact. energy: 0.552 local terms energy: -147.395644 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -599.866578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.866578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.998607 (E_RNA) where: Base-Base interactions energy: -440.679 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.400 local terms energy: -158.963349 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -560.632434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.632434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.983993 (E_RNA) where: Base-Base interactions energy: -419.962 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.095 local terms energy: -142.202126 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -552.993179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.993179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.220687 (E_RNA) where: Base-Base interactions energy: -411.651 where: short stacking energy: -149.007 Base-Backbone interact. energy: 2.359 local terms energy: -143.928886 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -523.688676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.688676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.102210 (E_RNA) where: Base-Base interactions energy: -400.586 where: short stacking energy: -144.880 Base-Backbone interact. energy: -0.162 local terms energy: -123.354131 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -39.239 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: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -510.557102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.557102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.653815 (E_RNA) where: Base-Base interactions energy: -385.085 where: short stacking energy: -143.604 Base-Backbone interact. energy: 1.239 local terms energy: -130.714882 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -32.268 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.907 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -529.735670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.735670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.445225 (E_RNA) where: Base-Base interactions energy: -405.262 where: short stacking energy: -149.618 Base-Backbone interact. energy: -1.380 local terms energy: -123.802975 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -468.760602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.760602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.783881 (E_RNA) where: Base-Base interactions energy: -340.956 where: short stacking energy: -119.841 Base-Backbone interact. energy: 0.049 local terms energy: -132.876962 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -608.733605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.733605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.899637 (E_RNA) where: Base-Base interactions energy: -444.797 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.001 local terms energy: -164.417988 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -588.955239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.955239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.346012 (E_RNA) where: Base-Base interactions energy: -440.374 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.003 local terms energy: -148.968897 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -572.350930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.350930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.608406 (E_RNA) where: Base-Base interactions energy: -429.478 where: short stacking energy: -161.046 Base-Backbone interact. energy: -1.294 local terms energy: -141.836825 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -609.377944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.377944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.963690 (E_RNA) where: Base-Base interactions energy: -442.272 where: short stacking energy: -165.559 Base-Backbone interact. energy: -0.001 local terms energy: -167.690082 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -559.563984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.563984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.055532 (E_RNA) where: Base-Base interactions energy: -410.927 where: short stacking energy: -155.730 Base-Backbone interact. energy: 0.017 local terms energy: -149.145577 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -552.282517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.282517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.673337 (E_RNA) where: Base-Base interactions energy: -406.511 where: short stacking energy: -153.862 Base-Backbone interact. energy: 0.014 local terms energy: -146.177034 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -527.428304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.428304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.664518 (E_RNA) where: Base-Base interactions energy: -392.521 where: short stacking energy: -145.857 Base-Backbone interact. energy: -0.161 local terms energy: -138.982574 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 4.236 (S_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: 321 Temperature: 1.250000 Total energy: -526.207540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.207540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.266682 (E_RNA) where: Base-Base interactions energy: -397.695 where: short stacking energy: -150.031 Base-Backbone interact. energy: 3.686 local terms energy: -133.257263 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -39.226 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: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -488.501307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.501307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.408453 (E_RNA) where: Base-Base interactions energy: -359.792 where: short stacking energy: -135.692 Base-Backbone interact. energy: 2.597 local terms energy: -133.814800 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -479.446126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.446126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.305497 (E_RNA) where: Base-Base interactions energy: -357.570 where: short stacking energy: -134.545 Base-Backbone interact. energy: -0.158 local terms energy: -127.577102 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -617.041607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.041607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.365024 (E_RNA) where: Base-Base interactions energy: -452.614 where: short stacking energy: -176.358 Base-Backbone interact. energy: -0.005 local terms energy: -164.746021 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -595.844199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.844199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.127175 (E_RNA) where: Base-Base interactions energy: -440.082 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.280 local terms energy: -155.765339 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -599.937317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.937317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.160564 (E_RNA) where: Base-Base interactions energy: -442.034 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.009 local terms energy: -158.297315 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -555.902787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.902787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.560857 (E_RNA) where: Base-Base interactions energy: -418.241 where: short stacking energy: -155.982 Base-Backbone interact. energy: 0.084 local terms energy: -138.404095 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -558.097533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.097533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.543177 (E_RNA) where: Base-Base interactions energy: -417.116 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.892 local terms energy: -141.535492 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -41.575 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: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -550.143684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.143684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.798085 (E_RNA) where: Base-Base interactions energy: -407.616 where: short stacking energy: -154.400 Base-Backbone interact. energy: -0.671 local terms energy: -143.070822 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -528.472135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.472135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.069504 (E_RNA) where: Base-Base interactions energy: -413.756 where: short stacking energy: -150.289 Base-Backbone interact. energy: -1.534 local terms energy: -113.779800 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -10.317 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -34.228 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: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -517.080323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.080323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.849318 (E_RNA) where: Base-Base interactions energy: -400.301 where: short stacking energy: -147.252 Base-Backbone interact. energy: 1.018 local terms energy: -118.565813 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -502.799811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.799811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.135560 (E_RNA) where: Base-Base interactions energy: -373.236 where: short stacking energy: -135.956 Base-Backbone interact. energy: -0.269 local terms energy: -133.630891 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -474.674424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.674424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.911085 (E_RNA) where: Base-Base interactions energy: -363.066 where: short stacking energy: -130.823 Base-Backbone interact. energy: 1.614 local terms energy: -116.241076 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -615.069489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.069489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.143555 (E_RNA) where: Base-Base interactions energy: -451.929 where: short stacking energy: -173.411 Base-Backbone interact. energy: -0.001 local terms energy: -163.212645 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -50.011 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: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -608.337754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.337754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.661222 (E_RNA) where: Base-Base interactions energy: -453.531 where: short stacking energy: -169.737 Base-Backbone interact. energy: -0.001 local terms energy: -155.423682 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -589.612537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.612537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.065423 (E_RNA) where: Base-Base interactions energy: -437.907 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.005 local terms energy: -152.153418 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -49.404 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: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -577.837050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.837050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.443158 (E_RNA) where: Base-Base interactions energy: -428.427 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.853 local terms energy: -149.162278 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -579.883355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.883355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.403127 (E_RNA) where: Base-Base interactions energy: -427.510 where: short stacking energy: -157.891 Base-Backbone interact. energy: 0.341 local terms energy: -153.234281 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -41.925 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: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -528.028772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.028772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.770739 (E_RNA) where: Base-Base interactions energy: -398.053 where: short stacking energy: -142.539 Base-Backbone interact. energy: -1.843 local terms energy: -129.874735 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -534.261241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.261241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.972590 (E_RNA) where: Base-Base interactions energy: -403.211 where: short stacking energy: -146.316 Base-Backbone interact. energy: -1.630 local terms energy: -130.131367 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -492.528062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.528062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.127257 (E_RNA) where: Base-Base interactions energy: -374.524 where: short stacking energy: -138.868 Base-Backbone interact. energy: 1.611 local terms energy: -125.258773 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 5.599 (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: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -528.594596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.594596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.177544 (E_RNA) where: Base-Base interactions energy: -406.448 where: short stacking energy: -152.075 Base-Backbone interact. energy: 3.188 local terms energy: -125.918338 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -469.651191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.651191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.771086 (E_RNA) where: Base-Base interactions energy: -359.598 where: short stacking energy: -136.750 Base-Backbone interact. energy: 4.012 local terms energy: -121.804104 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -617.516067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.516067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.682392 (E_RNA) where: Base-Base interactions energy: -445.186 where: short stacking energy: -171.772 Base-Backbone interact. energy: -0.002 local terms energy: -172.494373 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -614.965767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.965767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.197190 (E_RNA) where: Base-Base interactions energy: -446.530 where: short stacking energy: -173.722 Base-Backbone interact. energy: -0.084 local terms energy: -168.583572 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -51.019 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: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -582.858306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.858306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949255 (E_RNA) where: Base-Base interactions energy: -432.615 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.705 local terms energy: -149.629017 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -565.588240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.588240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.138410 (E_RNA) where: Base-Base interactions energy: -424.178 where: short stacking energy: -154.429 Base-Backbone interact. energy: 0.102 local terms energy: -142.062580 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -39.924 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: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -552.432940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.432940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.094244 (E_RNA) where: Base-Base interactions energy: -413.566 where: short stacking energy: -158.158 Base-Backbone interact. energy: -1.397 local terms energy: -139.131734 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -532.797530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.797530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.501953 (E_RNA) where: Base-Base interactions energy: -400.184 where: short stacking energy: -147.837 Base-Backbone interact. energy: -1.009 local terms energy: -136.309351 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 4.704 (S_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: 324 Temperature: 1.200000 Total energy: -524.780477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.780477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.366549 (E_RNA) where: Base-Base interactions energy: -394.352 where: short stacking energy: -147.938 Base-Backbone interact. energy: 0.523 local terms energy: -133.944844 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -511.991762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.991762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.363180 (E_RNA) where: Base-Base interactions energy: -376.759 where: short stacking energy: -140.444 Base-Backbone interact. energy: -0.861 local terms energy: -136.755807 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -497.500715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.500715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.972494 (E_RNA) where: Base-Base interactions energy: -367.139 where: short stacking energy: -128.752 Base-Backbone interact. energy: -0.027 local terms energy: -133.621820 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -490.139785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.139785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.795130 (E_RNA) where: Base-Base interactions energy: -365.896 where: short stacking energy: -138.471 Base-Backbone interact. energy: 5.490 local terms energy: -136.388283 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 6.655 (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: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -613.130393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.130393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.272919 (E_RNA) where: Base-Base interactions energy: -448.759 where: short stacking energy: -171.818 Base-Backbone interact. energy: -0.002 local terms energy: -164.512066 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -614.019982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.019982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.167623 (E_RNA) where: Base-Base interactions energy: -449.061 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.297 local terms energy: -164.810151 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -51.301 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: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -587.234667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.234667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.325001 (E_RNA) where: Base-Base interactions energy: -428.652 where: short stacking energy: -159.863 Base-Backbone interact. energy: 0.672 local terms energy: -159.345501 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -555.310242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.310242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.192689 (E_RNA) where: Base-Base interactions energy: -409.670 where: short stacking energy: -156.356 Base-Backbone interact. energy: 0.472 local terms energy: -147.993863 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -557.018465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.018465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986180 (E_RNA) where: Base-Base interactions energy: -407.200 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.276 local terms energy: -150.509878 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -541.019007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.019007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.713383 (E_RNA) where: Base-Base interactions energy: -402.777 where: short stacking energy: -146.982 Base-Backbone interact. energy: 1.272 local terms energy: -140.356156 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -532.418741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.418741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.683338 (E_RNA) where: Base-Base interactions energy: -396.465 where: short stacking energy: -148.791 Base-Backbone interact. energy: 4.686 local terms energy: -141.904419 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -40.170 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: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -529.178074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.178074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.346923 (E_RNA) where: Base-Base interactions energy: -411.703 where: short stacking energy: -154.301 Base-Backbone interact. energy: 1.299 local terms energy: -119.943135 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -494.213142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.213142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.663880 (E_RNA) where: Base-Base interactions energy: -360.329 where: short stacking energy: -128.127 Base-Backbone interact. energy: -0.688 local terms energy: -136.647130 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -483.976181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.976181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.194150 (E_RNA) where: Base-Base interactions energy: -364.166 where: short stacking energy: -140.594 Base-Backbone interact. energy: 0.669 local terms energy: -122.697169 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -35.566 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: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -611.088941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.088941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.133497 (E_RNA) where: Base-Base interactions energy: -448.536 where: short stacking energy: -172.028 Base-Backbone interact. energy: -0.279 local terms energy: -162.318181 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -49.487 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: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -605.441807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.441807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.655360 (E_RNA) where: Base-Base interactions energy: -446.149 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.001 local terms energy: -159.504973 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -48.718 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: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -581.640803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.640803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.452992 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.003 local terms energy: -157.028886 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -557.845809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.845809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.212632 (E_RNA) where: Base-Base interactions energy: -418.019 where: short stacking energy: -149.968 Base-Backbone interact. energy: -0.814 local terms energy: -139.379880 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -39.071 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: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -535.803908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.803908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.087741 (E_RNA) where: Base-Base interactions energy: -404.849 where: short stacking energy: -151.115 Base-Backbone interact. energy: 0.468 local terms energy: -132.327261 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -557.766279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.766279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.515287 (E_RNA) where: Base-Base interactions energy: -406.650 where: short stacking energy: -153.004 Base-Backbone interact. energy: -0.363 local terms energy: -151.502282 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -41.799 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: 326 Temperature: 1.200000 Total energy: -528.184979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.184979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.686886 (E_RNA) where: Base-Base interactions energy: -395.754 where: short stacking energy: -147.785 Base-Backbone interact. energy: -0.167 local terms energy: -133.766172 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -526.099553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.099553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.986138 (E_RNA) where: Base-Base interactions energy: -396.416 where: short stacking energy: -142.244 Base-Backbone interact. energy: -0.123 local terms energy: -133.582780 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -497.729839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.729839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.726722 (E_RNA) where: Base-Base interactions energy: -374.841 where: short stacking energy: -131.018 Base-Backbone interact. energy: 1.632 local terms energy: -127.518492 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -34.870 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: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -485.431589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.431589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.222783 (E_RNA) where: Base-Base interactions energy: -365.227 where: short stacking energy: -130.020 Base-Backbone interact. energy: 1.509 local terms energy: -124.505294 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -35.347 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: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -606.699376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.699376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.965680 (E_RNA) where: Base-Base interactions energy: -447.618 where: short stacking energy: -172.165 Base-Backbone interact. energy: -0.420 local terms energy: -158.927512 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -591.879855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.879855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.106676 (E_RNA) where: Base-Base interactions energy: -441.053 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.001 local terms energy: -151.052266 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -48.894 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: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -612.728615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.728615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.979395 (E_RNA) where: Base-Base interactions energy: -450.942 where: short stacking energy: -173.901 Base-Backbone interact. energy: -0.000 local terms energy: -162.036983 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -565.610173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.610173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.043028 (E_RNA) where: Base-Base interactions energy: -418.797 where: short stacking energy: -152.406 Base-Backbone interact. energy: -0.437 local terms energy: -146.809569 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -529.641522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.641522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.969941 (E_RNA) where: Base-Base interactions energy: -398.674 where: short stacking energy: -152.379 Base-Backbone interact. energy: 0.413 local terms energy: -133.709620 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -558.323040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.323040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.815676 (E_RNA) where: Base-Base interactions energy: -422.421 where: short stacking energy: -155.963 Base-Backbone interact. energy: 7.313 local terms energy: -144.706848 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -41.527 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: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -524.282065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.282065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.264802 (E_RNA) where: Base-Base interactions energy: -381.331 where: short stacking energy: -135.615 Base-Backbone interact. energy: -1.157 local terms energy: -142.777192 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -37.974 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: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -517.299620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.299620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.542470 (E_RNA) where: Base-Base interactions energy: -385.003 where: short stacking energy: -138.519 Base-Backbone interact. energy: -0.371 local terms energy: -136.169083 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 4.243 (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: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -521.593422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.593422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.405810 (E_RNA) where: Base-Base interactions energy: -387.704 where: short stacking energy: -146.389 Base-Backbone interact. energy: 0.578 local terms energy: -136.435500 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -475.149542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.149542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.953126 (E_RNA) where: Base-Base interactions energy: -358.345 where: short stacking energy: -128.134 Base-Backbone interact. energy: -0.193 local terms energy: -123.415850 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -619.138545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.138545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.583676 (E_RNA) where: Base-Base interactions energy: -455.322 where: short stacking energy: -178.164 Base-Backbone interact. energy: -0.171 local terms energy: -164.090611 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -599.956347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.956347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.311311 (E_RNA) where: Base-Base interactions energy: -435.278 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.142 local terms energy: -164.892108 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -48.096 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: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -567.043189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.043189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.862988 (E_RNA) where: Base-Base interactions energy: -421.345 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.918 local terms energy: -145.599485 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -41.217 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: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -582.451702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.451702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.578094 (E_RNA) where: Base-Base interactions energy: -431.182 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.245 local terms energy: -151.150650 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -556.413352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.413352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.332781 (E_RNA) where: Base-Base interactions energy: -413.806 where: short stacking energy: -147.335 Base-Backbone interact. energy: -0.150 local terms energy: -143.376814 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -548.767105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.767105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.459705 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -152.670 Base-Backbone interact. energy: -0.859 local terms energy: -145.201879 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -510.470094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.470094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.089260 (E_RNA) where: Base-Base interactions energy: -379.492 where: short stacking energy: -136.648 Base-Backbone interact. energy: 1.093 local terms energy: -132.690503 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -34.932 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: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -529.985250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.985250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.462926 (E_RNA) where: Base-Base interactions energy: -397.738 where: short stacking energy: -145.363 Base-Backbone interact. energy: -0.290 local terms energy: -132.435235 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -35.577 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: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -481.476764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.476764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.065586 (E_RNA) where: Base-Base interactions energy: -348.671 where: short stacking energy: -134.323 Base-Backbone interact. energy: -0.683 local terms energy: -136.711513 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 4.589 (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: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -524.994757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.994757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.642636 (E_RNA) where: Base-Base interactions energy: -402.721 where: short stacking energy: -148.857 Base-Backbone interact. energy: 1.025 local terms energy: -124.560068 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -610.271351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.271351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.370163 (E_RNA) where: Base-Base interactions energy: -452.486 where: short stacking energy: -173.041 Base-Backbone interact. energy: -0.001 local terms energy: -158.527551 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -577.290957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.290957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.452476 (E_RNA) where: Base-Base interactions energy: -430.981 where: short stacking energy: -163.703 Base-Backbone interact. energy: 1.933 local terms energy: -148.405244 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -599.054419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.054419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.118004 (E_RNA) where: Base-Base interactions energy: -439.527 where: short stacking energy: -172.133 Base-Backbone interact. energy: -0.157 local terms energy: -159.434142 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -588.768835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.768835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.918726 (E_RNA) where: Base-Base interactions energy: -430.443 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.000 local terms energy: -158.474991 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -51.144 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: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -545.704771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.704771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.423634 (E_RNA) where: Base-Base interactions energy: -409.935 where: short stacking energy: -149.332 Base-Backbone interact. energy: 0.101 local terms energy: -136.588973 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -37.700 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: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -520.570997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.570997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.548248 (E_RNA) where: Base-Base interactions energy: -391.280 where: short stacking energy: -148.287 Base-Backbone interact. energy: -0.029 local terms energy: -132.239490 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 2.977 (S_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: 329 Temperature: 1.200000 Total energy: -543.689973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.689973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.758778 (E_RNA) where: Base-Base interactions energy: -398.654 where: short stacking energy: -144.961 Base-Backbone interact. energy: -0.316 local terms energy: -145.788306 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -495.683729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.683729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.222272 (E_RNA) where: Base-Base interactions energy: -372.952 where: short stacking energy: -130.663 Base-Backbone interact. energy: 1.389 local terms energy: -128.659230 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -516.883469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.883469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.670345 (E_RNA) where: Base-Base interactions energy: -385.397 where: short stacking energy: -140.931 Base-Backbone interact. energy: -0.904 local terms energy: -132.369837 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -40.771 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: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -506.601726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.601726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.852753 (E_RNA) where: Base-Base interactions energy: -388.660 where: short stacking energy: -143.305 Base-Backbone interact. energy: -0.763 local terms energy: -121.429816 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -606.329219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.329219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.472681 (E_RNA) where: Base-Base interactions energy: -444.256 where: short stacking energy: -171.572 Base-Backbone interact. energy: -0.004 local terms energy: -162.211880 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -578.326154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.326154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.568979 (E_RNA) where: Base-Base interactions energy: -434.193 where: short stacking energy: -162.384 Base-Backbone interact. energy: 1.142 local terms energy: -145.518533 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -44.197 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: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -605.117121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.117121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.514490 (E_RNA) where: Base-Base interactions energy: -441.434 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.004 local terms energy: -164.077133 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -596.598464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.598464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.763125 (E_RNA) where: Base-Base interactions energy: -444.716 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.011 local terms energy: -152.954612 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -553.456910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.456910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.149005 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.365 local terms energy: -143.530762 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -535.085902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.085902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.921090 (E_RNA) where: Base-Base interactions energy: -401.520 where: short stacking energy: -151.902 Base-Backbone interact. energy: -0.506 local terms energy: -133.895017 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -34.299 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: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -505.251280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.251280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.737994 (E_RNA) where: Base-Base interactions energy: -371.931 where: short stacking energy: -139.227 Base-Backbone interact. energy: 1.145 local terms energy: -139.951704 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 5.487 (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: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -520.682446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.682446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.125275 (E_RNA) where: Base-Base interactions energy: -382.752 where: short stacking energy: -144.382 Base-Backbone interact. energy: -1.049 local terms energy: -138.324121 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -517.853646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.853646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.631379 (E_RNA) where: Base-Base interactions energy: -392.565 where: short stacking energy: -141.854 Base-Backbone interact. energy: -0.581 local terms energy: -126.715727 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 1.778 (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: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -483.809106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.809106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.280621 (E_RNA) where: Base-Base interactions energy: -354.498 where: short stacking energy: -128.176 Base-Backbone interact. energy: -1.307 local terms energy: -130.476005 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -37.519 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: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -615.693569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.693569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.161269 (E_RNA) where: Base-Base interactions energy: -445.418 where: short stacking energy: -170.764 Base-Backbone interact. energy: -0.006 local terms energy: -171.550223 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -52.900 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -609.063729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.063729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.365527 (E_RNA) where: Base-Base interactions energy: -437.416 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.004 local terms energy: -171.946406 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -575.057282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.057282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.725319 (E_RNA) where: Base-Base interactions energy: -420.705 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.571 local terms energy: -154.449475 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -589.898031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.898031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.265037 (E_RNA) where: Base-Base interactions energy: -432.806 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.000 local terms energy: -157.458672 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -556.633769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.633769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.763512 (E_RNA) where: Base-Base interactions energy: -420.637 where: short stacking energy: -156.490 Base-Backbone interact. energy: 0.987 local terms energy: -137.114021 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -39.045 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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -513.502533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.502533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.598126 (E_RNA) where: Base-Base interactions energy: -379.186 where: short stacking energy: -138.274 Base-Backbone interact. energy: 0.843 local terms energy: -137.255121 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -513.973422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.973422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.613088 (E_RNA) where: Base-Base interactions energy: -386.277 where: short stacking energy: -130.163 Base-Backbone interact. energy: 0.279 local terms energy: -128.614643 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -524.465611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.465611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.260192 (E_RNA) where: Base-Base interactions energy: -401.169 where: short stacking energy: -150.856 Base-Backbone interact. energy: -0.617 local terms energy: -123.474229 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -36.649 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: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -501.394022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.394022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.764078 (E_RNA) where: Base-Base interactions energy: -380.628 where: short stacking energy: -135.685 Base-Backbone interact. energy: -0.697 local terms energy: -122.298534 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -498.238327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.238327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.535471 (E_RNA) where: Base-Base interactions energy: -377.349 where: short stacking energy: -138.466 Base-Backbone interact. energy: 0.480 local terms energy: -124.666580 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 3.297 (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: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -616.256158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.256158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.639615 (E_RNA) where: Base-Base interactions energy: -450.309 where: short stacking energy: -174.164 Base-Backbone interact. energy: -0.002 local terms energy: -166.328184 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -52.392 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: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -610.458535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.458535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.830418 (E_RNA) where: Base-Base interactions energy: -442.616 where: short stacking energy: -171.526 Base-Backbone interact. energy: -0.001 local terms energy: -168.737954 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -592.790508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.790508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.052280 (E_RNA) where: Base-Base interactions energy: -435.181 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.003 local terms energy: -157.868919 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.680 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: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -561.139013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.139013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.490842 (E_RNA) where: Base-Base interactions energy: -423.689 where: short stacking energy: -154.153 Base-Backbone interact. energy: 2.761 local terms energy: -140.563176 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -551.206377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.206377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.585593 (E_RNA) where: Base-Base interactions energy: -410.854 where: short stacking energy: -150.936 Base-Backbone interact. energy: 3.073 local terms energy: -143.804338 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -534.282984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.282984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.898679 (E_RNA) where: Base-Base interactions energy: -397.578 where: short stacking energy: -149.343 Base-Backbone interact. energy: 0.985 local terms energy: -140.306369 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -520.662891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.662891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.087399 (E_RNA) where: Base-Base interactions energy: -385.151 where: short stacking energy: -133.057 Base-Backbone interact. energy: -0.547 local terms energy: -136.388837 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -526.170364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.170364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.403624 (E_RNA) where: Base-Base interactions energy: -384.653 where: short stacking energy: -137.527 Base-Backbone interact. energy: 1.751 local terms energy: -144.501241 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -498.895746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.895746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.036162 (E_RNA) where: Base-Base interactions energy: -371.798 where: short stacking energy: -142.707 Base-Backbone interact. energy: 0.528 local terms energy: -128.766272 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -502.799761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.799761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.108318 (E_RNA) where: Base-Base interactions energy: -380.410 where: short stacking energy: -135.820 Base-Backbone interact. energy: 0.541 local terms energy: -125.238952 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -612.823362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.823362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.091896 (E_RNA) where: Base-Base interactions energy: -450.736 where: short stacking energy: -176.934 Base-Backbone interact. energy: -0.001 local terms energy: -165.348608 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -53.564 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.994 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -609.618417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.618417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.819335 (E_RNA) where: Base-Base interactions energy: -453.969 where: short stacking energy: -170.612 Base-Backbone interact. energy: -0.008 local terms energy: -155.842175 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -596.090959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.090959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.640568 (E_RNA) where: Base-Base interactions energy: -444.035 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.242 local terms energy: -153.329185 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -559.897372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.897372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.576960 (E_RNA) where: Base-Base interactions energy: -416.881 where: short stacking energy: -158.469 Base-Backbone interact. energy: 0.120 local terms energy: -143.815661 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -39.454 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: 333 Temperature: 1.100000 Total energy: -563.248732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.248732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.584434 (E_RNA) where: Base-Base interactions energy: -422.781 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.363 local terms energy: -140.440084 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -526.511280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.511280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.708685 (E_RNA) where: Base-Base interactions energy: -388.623 where: short stacking energy: -141.132 Base-Backbone interact. energy: 1.157 local terms energy: -144.242440 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 5.197 (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: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -512.415658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.415658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.696912 (E_RNA) where: Base-Base interactions energy: -387.062 where: short stacking energy: -143.370 Base-Backbone interact. energy: 2.289 local terms energy: -128.924639 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -510.465566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.465566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.662381 (E_RNA) where: Base-Base interactions energy: -382.901 where: short stacking energy: -141.595 Base-Backbone interact. energy: 0.893 local terms energy: -130.654212 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -523.459119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.459119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.028946 (E_RNA) where: Base-Base interactions energy: -389.302 where: short stacking energy: -143.621 Base-Backbone interact. energy: 0.735 local terms energy: -135.461518 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -501.989407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.989407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.033055 (E_RNA) where: Base-Base interactions energy: -379.244 where: short stacking energy: -137.754 Base-Backbone interact. energy: 0.735 local terms energy: -124.523748 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -615.900223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.900223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.366444 (E_RNA) where: Base-Base interactions energy: -443.955 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.013 local terms energy: -172.397690 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -50.220 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: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -607.762847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.762847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.869387 (E_RNA) where: Base-Base interactions energy: -439.383 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.041 local terms energy: -168.538364 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -592.939859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.939859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.187201 (E_RNA) where: Base-Base interactions energy: -433.862 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.009 local terms energy: -159.592157 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -546.000430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.000430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.473615 (E_RNA) where: Base-Base interactions energy: -396.881 where: short stacking energy: -146.045 Base-Backbone interact. energy: -0.305 local terms energy: -151.287355 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -566.959550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.959550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.065141 (E_RNA) where: Base-Base interactions energy: -424.098 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.500 local terms energy: -142.466947 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -43.535 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: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -518.132115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.132115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.537178 (E_RNA) where: Base-Base interactions energy: -379.504 where: short stacking energy: -135.896 Base-Backbone interact. energy: -1.312 local terms energy: -139.721775 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -537.878024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.878024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.290059 (E_RNA) where: Base-Base interactions energy: -401.269 where: short stacking energy: -150.355 Base-Backbone interact. energy: 0.478 local terms energy: -137.498553 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -38.757 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: 334 Temperature: 1.250000 Total energy: -518.454368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.454368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.859386 (E_RNA) where: Base-Base interactions energy: -385.630 where: short stacking energy: -143.579 Base-Backbone interact. energy: 1.380 local terms energy: -139.608717 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 5.405 (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: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -507.951745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.951745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.803725 (E_RNA) where: Base-Base interactions energy: -383.782 where: short stacking energy: -132.852 Base-Backbone interact. energy: 2.122 local terms energy: -127.144188 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -40.305 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: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -507.055499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.055499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.712311 (E_RNA) where: Base-Base interactions energy: -382.554 where: short stacking energy: -135.039 Base-Backbone interact. energy: -0.749 local terms energy: -125.409853 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -614.089644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.089644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.333869 (E_RNA) where: Base-Base interactions energy: -440.040 where: short stacking energy: -170.056 Base-Backbone interact. energy: -0.001 local terms energy: -174.293120 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -50.815 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: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -607.902977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.902977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.003872 (E_RNA) where: Base-Base interactions energy: -446.820 where: short stacking energy: -171.803 Base-Backbone interact. energy: -0.004 local terms energy: -161.179724 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -51.229 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: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -590.657451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.657451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.988247 (E_RNA) where: Base-Base interactions energy: -436.169 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.002 local terms energy: -154.817486 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -47.239 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: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -554.045645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.045645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.467086 (E_RNA) where: Base-Base interactions energy: -412.157 where: short stacking energy: -152.044 Base-Backbone interact. energy: 4.551 local terms energy: -146.861482 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -41.651 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: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -539.311466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.311466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.656146 (E_RNA) where: Base-Base interactions energy: -405.408 where: short stacking energy: -140.282 Base-Backbone interact. energy: -0.069 local terms energy: -134.178839 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -39.563 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: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -540.889624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.889624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.865783 (E_RNA) where: Base-Base interactions energy: -410.827 where: short stacking energy: -152.885 Base-Backbone interact. energy: -1.097 local terms energy: -129.941753 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -36.999 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: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -529.328329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.328329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.935375 (E_RNA) where: Base-Base interactions energy: -392.133 where: short stacking energy: -132.631 Base-Backbone interact. energy: -1.426 local terms energy: -136.376555 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -529.723951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.723951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.997976 (E_RNA) where: Base-Base interactions energy: -407.037 where: short stacking energy: -151.134 Base-Backbone interact. energy: -0.123 local terms energy: -123.837890 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -500.074399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.074399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.289134 (E_RNA) where: Base-Base interactions energy: -368.203 where: short stacking energy: -135.994 Base-Backbone interact. energy: -0.071 local terms energy: -134.015578 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -492.740119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.740119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.017121 (E_RNA) where: Base-Base interactions energy: -373.381 where: short stacking energy: -138.886 Base-Backbone interact. energy: -1.376 local terms energy: -120.260520 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -615.021486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.021486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.146272 (E_RNA) where: Base-Base interactions energy: -450.555 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.163 local terms energy: -164.427973 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -49.305 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: 336 Temperature: 0.950000 Total energy: -610.269423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.269423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.807865 (E_RNA) where: Base-Base interactions energy: -444.250 where: short stacking energy: -177.732 Base-Backbone interact. energy: -0.001 local terms energy: -166.905243 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -598.842977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.842977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.141009 (E_RNA) where: Base-Base interactions energy: -439.469 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.001 local terms energy: -159.671019 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -567.826913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.826913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.418052 (E_RNA) where: Base-Base interactions energy: -423.737 where: short stacking energy: -151.647 Base-Backbone interact. energy: 0.283 local terms energy: -144.963559 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -535.527891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.527891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.378206 (E_RNA) where: Base-Base interactions energy: -407.177 where: short stacking energy: -147.645 Base-Backbone interact. energy: -0.806 local terms energy: -128.394454 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -36.435 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: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -532.834471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.834471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.161717 (E_RNA) where: Base-Base interactions energy: -409.245 where: short stacking energy: -151.663 Base-Backbone interact. energy: 1.079 local terms energy: -125.996421 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -38.106 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: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -541.951401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.951401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.358813 (E_RNA) where: Base-Base interactions energy: -409.278 where: short stacking energy: -150.974 Base-Backbone interact. energy: 1.436 local terms energy: -136.517564 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -504.460229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.460229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.728854 (E_RNA) where: Base-Base interactions energy: -374.267 where: short stacking energy: -134.644 Base-Backbone interact. energy: 0.830 local terms energy: -135.292019 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 4.269 (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: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -525.526306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.526306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.913742 (E_RNA) where: Base-Base interactions energy: -402.855 where: short stacking energy: -150.467 Base-Backbone interact. energy: 1.154 local terms energy: -125.213125 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -485.924394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.924394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.917438 (E_RNA) where: Base-Base interactions energy: -370.160 where: short stacking energy: -139.733 Base-Backbone interact. energy: -0.038 local terms energy: -119.719087 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -610.108699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.108699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.738631 (E_RNA) where: Base-Base interactions energy: -451.376 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.001 local terms energy: -160.072629 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -607.387116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.387116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.653446 (E_RNA) where: Base-Base interactions energy: -446.964 where: short stacking energy: -169.088 Base-Backbone interact. energy: -0.001 local terms energy: -160.688971 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -600.814256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.814256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.939559 (E_RNA) where: Base-Base interactions energy: -446.242 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.000 local terms energy: -154.697192 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -562.643545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.643545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.903640 (E_RNA) where: Base-Base interactions energy: -421.544 where: short stacking energy: -155.278 Base-Backbone interact. energy: 0.865 local terms energy: -142.224459 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -40.744 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: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -543.805067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.805067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.584394 (E_RNA) where: Base-Base interactions energy: -399.728 where: short stacking energy: -149.192 Base-Backbone interact. energy: 0.408 local terms energy: -147.264474 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -39.510 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: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -548.194326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.194326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.456409 (E_RNA) where: Base-Base interactions energy: -418.776 where: short stacking energy: -151.883 Base-Backbone interact. energy: -0.384 local terms energy: -129.296164 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -537.989459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.989459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.507634 (E_RNA) where: Base-Base interactions energy: -397.217 where: short stacking energy: -148.366 Base-Backbone interact. energy: -1.061 local terms energy: -141.230299 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -526.043908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.043908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.952090 (E_RNA) where: Base-Base interactions energy: -396.788 where: short stacking energy: -142.069 Base-Backbone interact. energy: 0.173 local terms energy: -131.483011 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 1.908 (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: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -498.121036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.121036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.422681 (E_RNA) where: Base-Base interactions energy: -369.306 where: short stacking energy: -134.259 Base-Backbone interact. energy: -0.299 local terms energy: -133.818009 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 5.302 (S_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: 337 Temperature: 1.350000 Total energy: -500.685237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.685237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.002733 (E_RNA) where: Base-Base interactions energy: -372.374 where: short stacking energy: -143.907 Base-Backbone interact. energy: -2.438 local terms energy: -129.191523 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -611.899404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.899404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.078565 (E_RNA) where: Base-Base interactions energy: -443.735 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.009 local terms energy: -168.687422 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -605.557475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.557475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.831163 (E_RNA) where: Base-Base interactions energy: -444.187 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.044 local terms energy: -163.280179 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -610.965557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.965557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.133224 (E_RNA) where: Base-Base interactions energy: -440.005 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.212 local terms energy: -171.110137 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -557.030750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.030750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.875617 (E_RNA) where: Base-Base interactions energy: -423.771 where: short stacking energy: -157.943 Base-Backbone interact. energy: 3.315 local terms energy: -137.419573 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -542.774506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.774506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.457188 (E_RNA) where: Base-Base interactions energy: -402.762 where: short stacking energy: -153.735 Base-Backbone interact. energy: -0.169 local terms energy: -141.651407 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -550.752120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.752120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.496521 (E_RNA) where: Base-Base interactions energy: -401.117 where: short stacking energy: -149.801 Base-Backbone interact. energy: 0.726 local terms energy: -152.105586 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -536.093027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.093027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.913837 (E_RNA) where: Base-Base interactions energy: -391.677 where: short stacking energy: -137.022 Base-Backbone interact. energy: 0.052 local terms energy: -146.289328 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -39.863 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: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -527.328557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.328557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.264389 (E_RNA) where: Base-Base interactions energy: -382.799 where: short stacking energy: -142.124 Base-Backbone interact. energy: -0.216 local terms energy: -147.249443 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -492.036907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.036907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.751755 (E_RNA) where: Base-Base interactions energy: -374.918 where: short stacking energy: -127.776 Base-Backbone interact. energy: -0.731 local terms energy: -121.102216 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -466.712012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.712012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.559012 (E_RNA) where: Base-Base interactions energy: -354.022 where: short stacking energy: -131.806 Base-Backbone interact. energy: -1.087 local terms energy: -116.449968 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -612.417384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.417384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.619025 (E_RNA) where: Base-Base interactions energy: -445.914 where: short stacking energy: -172.302 Base-Backbone interact. energy: -0.000 local terms energy: -166.704361 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -49.598 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: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -602.095775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.095775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.435467 (E_RNA) where: Base-Base interactions energy: -445.437 where: short stacking energy: -176.382 Base-Backbone interact. energy: -0.124 local terms energy: -157.520481 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -603.567993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.567993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.721827 (E_RNA) where: Base-Base interactions energy: -443.201 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.000 local terms energy: -162.500793 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -566.925132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.925132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.148460 (E_RNA) where: Base-Base interactions energy: -422.084 where: short stacking energy: -155.959 Base-Backbone interact. energy: -0.281 local terms energy: -144.782861 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -551.137854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.137854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.711610 (E_RNA) where: Base-Base interactions energy: -409.280 where: short stacking energy: -148.937 Base-Backbone interact. energy: 1.216 local terms energy: -143.647534 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -39.643 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: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -554.882683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.882683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.076783 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -152.462 Base-Backbone interact. energy: 2.889 local terms energy: -136.398937 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -522.213569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.213569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.933305 (E_RNA) where: Base-Base interactions energy: -386.395 where: short stacking energy: -144.045 Base-Backbone interact. energy: 1.246 local terms energy: -140.784942 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -531.590338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.590338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.153796 (E_RNA) where: Base-Base interactions energy: -407.468 where: short stacking energy: -154.665 Base-Backbone interact. energy: 5.355 local terms energy: -133.040418 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 3.563 (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: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -497.932944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.932944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.364264 (E_RNA) where: Base-Base interactions energy: -368.066 where: short stacking energy: -139.914 Base-Backbone interact. energy: -1.095 local terms energy: -131.202994 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 2.431 (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: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -493.844924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.844924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.688001 (E_RNA) where: Base-Base interactions energy: -372.112 where: short stacking energy: -122.758 Base-Backbone interact. energy: -1.341 local terms energy: -121.234275 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -616.181652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.181652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.853523 (E_RNA) where: Base-Base interactions energy: -443.385 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.041 local terms energy: -173.547559 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -604.644397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.644397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.857576 (E_RNA) where: Base-Base interactions energy: -443.080 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.001 local terms energy: -164.194456 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -605.592893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.592893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.711943 (E_RNA) where: Base-Base interactions energy: -442.651 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.005 local terms energy: -163.055730 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -559.412789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.412789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.581777 (E_RNA) where: Base-Base interactions energy: -415.724 where: short stacking energy: -149.579 Base-Backbone interact. energy: -0.228 local terms energy: -143.630140 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -38.482 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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -544.911329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.911329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.706603 (E_RNA) where: Base-Base interactions energy: -396.662 where: short stacking energy: -143.955 Base-Backbone interact. energy: 0.192 local terms energy: -150.236741 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -550.612041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.612041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.510190 (E_RNA) where: Base-Base interactions energy: -427.312 where: short stacking energy: -161.676 Base-Backbone interact. energy: 4.466 local terms energy: -128.664721 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -537.773489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.773489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.927041 (E_RNA) where: Base-Base interactions energy: -396.349 where: short stacking energy: -147.533 Base-Backbone interact. energy: -0.164 local terms energy: -145.358899 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.945 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -521.327140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.327140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.339996 (E_RNA) where: Base-Base interactions energy: -386.020 where: short stacking energy: -133.252 Base-Backbone interact. energy: 0.925 local terms energy: -137.244414 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -506.035284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.035284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.455713 (E_RNA) where: Base-Base interactions energy: -387.900 where: short stacking energy: -134.226 Base-Backbone interact. energy: -0.353 local terms energy: -119.203007 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -491.453790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.453790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.516836 (E_RNA) where: Base-Base interactions energy: -371.068 where: short stacking energy: -139.272 Base-Backbone interact. energy: 1.608 local terms energy: -126.057239 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -613.032141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.032141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.288175 (E_RNA) where: Base-Base interactions energy: -454.675 where: short stacking energy: -176.088 Base-Backbone interact. energy: -0.001 local terms energy: -158.611726 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -611.611373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.611373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.778617 (E_RNA) where: Base-Base interactions energy: -440.464 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.413 local terms energy: -172.017231 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -597.860945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.860945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.958413 (E_RNA) where: Base-Base interactions energy: -441.562 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.009 local terms energy: -156.387661 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -47.919 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: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -541.984139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.984139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.587153 (E_RNA) where: Base-Base interactions energy: -402.460 where: short stacking energy: -149.702 Base-Backbone interact. energy: -0.954 local terms energy: -139.173029 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -552.595843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.595843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.431419 (E_RNA) where: Base-Base interactions energy: -423.114 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.146 local terms energy: -130.171981 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -38.573 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: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -540.103225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.103225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.903037 (E_RNA) where: Base-Base interactions energy: -399.563 where: short stacking energy: -147.945 Base-Backbone interact. energy: -0.319 local terms energy: -141.021282 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -542.132271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.132271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.937181 (E_RNA) where: Base-Base interactions energy: -413.262 where: short stacking energy: -151.698 Base-Backbone interact. energy: 4.457 local terms energy: -134.173561 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -518.232083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.232083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.357219 (E_RNA) where: Base-Base interactions energy: -386.578 where: short stacking energy: -144.285 Base-Backbone interact. energy: -0.443 local terms energy: -132.336847 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -37.148 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: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -507.563237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.563237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.838589 (E_RNA) where: Base-Base interactions energy: -388.140 where: short stacking energy: -140.090 Base-Backbone interact. energy: 1.449 local terms energy: -123.147798 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 2.275 (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: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -469.004975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.004975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.315974 (E_RNA) where: Base-Base interactions energy: -352.462 where: short stacking energy: -132.763 Base-Backbone interact. energy: -0.016 local terms energy: -118.837958 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -609.103165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.103165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.197685 (E_RNA) where: Base-Base interactions energy: -452.006 where: short stacking energy: -174.119 Base-Backbone interact. energy: -0.002 local terms energy: -157.587570 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -607.109922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.109922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.570481 (E_RNA) where: Base-Base interactions energy: -449.337 where: short stacking energy: -169.419 Base-Backbone interact. energy: 0.492 local terms energy: -158.724619 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -602.524044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.524044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.667906 (E_RNA) where: Base-Base interactions energy: -442.918 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.292 local terms energy: -159.458157 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -558.193431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.193431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.486134 (E_RNA) where: Base-Base interactions energy: -410.349 where: short stacking energy: -152.225 Base-Backbone interact. energy: -0.900 local terms energy: -148.251646 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -541.522453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.522453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.685923 (E_RNA) where: Base-Base interactions energy: -407.588 where: short stacking energy: -151.896 Base-Backbone interact. energy: -0.032 local terms energy: -135.065772 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -37.546 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: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -535.662440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.662440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.229367 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -148.099 Base-Backbone interact. energy: 4.385 local terms energy: -138.498849 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -37.723 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: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -500.698010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.698010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.131926 (E_RNA) where: Base-Base interactions energy: -382.948 where: short stacking energy: -140.691 Base-Backbone interact. energy: -0.537 local terms energy: -121.647369 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -535.560394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.560394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.776525 (E_RNA) where: Base-Base interactions energy: -403.738 where: short stacking energy: -142.096 Base-Backbone interact. energy: 1.178 local terms energy: -133.216418 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -39.541 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: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -513.662712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.662712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.227475 (E_RNA) where: Base-Base interactions energy: -403.298 where: short stacking energy: -140.779 Base-Backbone interact. energy: -0.489 local terms energy: -110.440512 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -34.980 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: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -481.472508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.472508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.397498 (E_RNA) where: Base-Base interactions energy: -358.209 where: short stacking energy: -127.743 Base-Backbone interact. energy: -0.770 local terms energy: -124.418607 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -607.285897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.285897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.434241 (E_RNA) where: Base-Base interactions energy: -443.707 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.001 local terms energy: -164.125844 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -604.594135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.594135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.241167 (E_RNA) where: Base-Base interactions energy: -445.515 where: short stacking energy: -173.230 Base-Backbone interact. energy: -0.006 local terms energy: -159.720282 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -609.073964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.073964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.579158 (E_RNA) where: Base-Base interactions energy: -444.011 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.002 local terms energy: -165.566118 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -50.866 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: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -557.124879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.124879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.757318 (E_RNA) where: Base-Base interactions energy: -413.418 where: short stacking energy: -151.391 Base-Backbone interact. energy: -1.117 local terms energy: -143.221868 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -552.418093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.418093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.556847 (E_RNA) where: Base-Base interactions energy: -416.606 where: short stacking energy: -153.004 Base-Backbone interact. energy: 1.076 local terms energy: -138.026059 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -535.120134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.120134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.800995 (E_RNA) where: Base-Base interactions energy: -402.875 where: short stacking energy: -153.008 Base-Backbone interact. energy: -0.269 local terms energy: -132.656796 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -506.868690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.868690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.624083 (E_RNA) where: Base-Base interactions energy: -380.446 where: short stacking energy: -144.765 Base-Backbone interact. energy: 0.054 local terms energy: -129.231879 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 2.755 (S_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: 343 Temperature: 1.250000 Total energy: -521.291309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.291309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.198465 (E_RNA) where: Base-Base interactions energy: -392.420 where: short stacking energy: -147.057 Base-Backbone interact. energy: 0.628 local terms energy: -133.406434 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -503.394186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.394186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.576594 (E_RNA) where: Base-Base interactions energy: -366.852 where: short stacking energy: -139.399 Base-Backbone interact. energy: -1.096 local terms energy: -139.628423 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -39.505 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: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -481.314213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.314213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.740658 (E_RNA) where: Base-Base interactions energy: -363.305 where: short stacking energy: -129.080 Base-Backbone interact. energy: 0.388 local terms energy: -119.823012 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -611.769812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.769812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.903434 (E_RNA) where: Base-Base interactions energy: -448.325 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.002 local terms energy: -163.789128 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -598.222118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.222118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.470125 (E_RNA) where: Base-Base interactions energy: -437.263 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.128 local terms energy: -165.890678 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.812 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -564.378515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.378515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.138207 (E_RNA) where: Base-Base interactions energy: -415.518 where: short stacking energy: -146.449 Base-Backbone interact. energy: -1.263 local terms energy: -150.357400 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -590.816330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.816330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.954445 (E_RNA) where: Base-Base interactions energy: -433.882 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.001 local terms energy: -157.071495 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -555.533477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.533477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.711226 (E_RNA) where: Base-Base interactions energy: -414.376 where: short stacking energy: -149.906 Base-Backbone interact. energy: 2.628 local terms energy: -143.962781 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -38.120 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: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -544.096764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.096764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.856866 (E_RNA) where: Base-Base interactions energy: -409.112 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.198 local terms energy: -136.547058 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 1.760 (S_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: 344 Temperature: 1.200000 Total energy: -530.292684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.292684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.142846 (E_RNA) where: Base-Base interactions energy: -405.407 where: short stacking energy: -148.715 Base-Backbone interact. energy: -0.367 local terms energy: -125.368478 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -38.062 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: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -514.282788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.282788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.736437 (E_RNA) where: Base-Base interactions energy: -384.012 where: short stacking energy: -136.483 Base-Backbone interact. energy: -0.065 local terms energy: -131.658459 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -506.682473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.682473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.786194 (E_RNA) where: Base-Base interactions energy: -379.403 where: short stacking energy: -139.003 Base-Backbone interact. energy: 3.472 local terms energy: -131.854895 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -498.429120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.429120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.519311 (E_RNA) where: Base-Base interactions energy: -378.785 where: short stacking energy: -142.955 Base-Backbone interact. energy: 2.182 local terms energy: -122.916167 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -616.878372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.878372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.996505 (E_RNA) where: Base-Base interactions energy: -450.881 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.003 local terms energy: -166.112440 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -52.270 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: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -598.724714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.724714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.902243 (E_RNA) where: Base-Base interactions energy: -439.665 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.167 local terms energy: -159.805777 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -576.488161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.488161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.877374 (E_RNA) where: Base-Base interactions energy: -431.980 where: short stacking energy: -157.065 Base-Backbone interact. energy: -0.858 local terms energy: -144.039739 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -40.078 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: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -592.538075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.538075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.668772 (E_RNA) where: Base-Base interactions energy: -431.552 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.001 local terms energy: -161.690184 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -556.366836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.366836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.317045 (E_RNA) where: Base-Base interactions energy: -420.104 where: short stacking energy: -151.541 Base-Backbone interact. energy: 2.608 local terms energy: -139.820983 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -541.794125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.794125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.948222 (E_RNA) where: Base-Base interactions energy: -405.833 where: short stacking energy: -146.743 Base-Backbone interact. energy: 0.633 local terms energy: -138.748139 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -509.946426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.946426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.012935 (E_RNA) where: Base-Base interactions energy: -376.442 where: short stacking energy: -143.662 Base-Backbone interact. energy: 1.040 local terms energy: -136.610556 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -526.219443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.219443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.276934 (E_RNA) where: Base-Base interactions energy: -379.705 where: short stacking energy: -138.218 Base-Backbone interact. energy: -0.087 local terms energy: -149.040400 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -501.121781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.121781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.058380 (E_RNA) where: Base-Base interactions energy: -376.298 where: short stacking energy: -140.459 Base-Backbone interact. energy: -0.929 local terms energy: -125.831542 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 1.937 (S_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: -491.225312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.225312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.765576 (E_RNA) where: Base-Base interactions energy: -362.866 where: short stacking energy: -140.166 Base-Backbone interact. energy: -0.030 local terms energy: -132.868872 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -604.927137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.927137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.070959 (E_RNA) where: Base-Base interactions energy: -451.597 where: short stacking energy: -175.496 Base-Backbone interact. energy: -0.139 local terms energy: -154.447071 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -608.389075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.389075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.785377 (E_RNA) where: Base-Base interactions energy: -449.807 where: short stacking energy: -175.422 Base-Backbone interact. energy: -0.004 local terms energy: -158.974503 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -598.344571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.344571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.752748 (E_RNA) where: Base-Base interactions energy: -445.188 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.006 local terms energy: -153.558697 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -571.104155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.104155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.772124 (E_RNA) where: Base-Base interactions energy: -420.742 where: short stacking energy: -151.011 Base-Backbone interact. energy: 1.388 local terms energy: -152.417425 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -42.300 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: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -544.710634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.710634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.772932 (E_RNA) where: Base-Base interactions energy: -415.284 where: short stacking energy: -147.223 Base-Backbone interact. energy: 1.181 local terms energy: -131.670130 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -525.311136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.311136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.249694 (E_RNA) where: Base-Base interactions energy: -389.067 where: short stacking energy: -145.525 Base-Backbone interact. energy: -0.523 local terms energy: -139.659615 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -39.478 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: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -538.209281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.209281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.980257 (E_RNA) where: Base-Base interactions energy: -400.824 where: short stacking energy: -154.183 Base-Backbone interact. energy: 3.691 local terms energy: -142.846764 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -506.473702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.473702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.969570 (E_RNA) where: Base-Base interactions energy: -377.176 where: short stacking energy: -134.217 Base-Backbone interact. energy: 1.036 local terms energy: -133.829867 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -515.790745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.790745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.924566 (E_RNA) where: Base-Base interactions energy: -393.073 where: short stacking energy: -135.929 Base-Backbone interact. energy: 0.557 local terms energy: -124.408231 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -35.371 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: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -490.813907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.813907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.983890 (E_RNA) where: Base-Base interactions energy: -373.011 where: short stacking energy: -143.854 Base-Backbone interact. energy: -0.604 local terms energy: -119.369235 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -609.523863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.523863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.593874 (E_RNA) where: Base-Base interactions energy: -452.122 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.002 local terms energy: -158.727997 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -606.710357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.710357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.775385 (E_RNA) where: Base-Base interactions energy: -445.739 where: short stacking energy: -171.683 Base-Backbone interact. energy: -0.290 local terms energy: -161.539312 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -597.691026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.691026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.064365 (E_RNA) where: Base-Base interactions energy: -433.087 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.609 local terms energy: -164.368020 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -562.443267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.443267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.164158 (E_RNA) where: Base-Base interactions energy: -422.335 where: short stacking energy: -155.703 Base-Backbone interact. energy: 0.601 local terms energy: -141.430237 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -550.061473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.061473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.291834 (E_RNA) where: Base-Base interactions energy: -408.959 where: short stacking energy: -148.824 Base-Backbone interact. energy: 0.497 local terms energy: -142.830447 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -542.271656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.271656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.416204 (E_RNA) where: Base-Base interactions energy: -408.270 where: short stacking energy: -151.323 Base-Backbone interact. energy: -0.489 local terms energy: -135.839342 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -525.087272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.087272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.241481 (E_RNA) where: Base-Base interactions energy: -392.130 where: short stacking energy: -140.399 Base-Backbone interact. energy: 0.358 local terms energy: -134.469364 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -538.814192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.814192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.237389 (E_RNA) where: Base-Base interactions energy: -408.146 where: short stacking energy: -149.950 Base-Backbone interact. energy: 0.605 local terms energy: -131.696378 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -41.397 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: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -511.430957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.430957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.140725 (E_RNA) where: Base-Base interactions energy: -379.094 where: short stacking energy: -136.966 Base-Backbone interact. energy: -0.439 local terms energy: -133.607248 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -496.916211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.916211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.579928 (E_RNA) where: Base-Base interactions energy: -386.050 where: short stacking energy: -139.673 Base-Backbone interact. energy: 3.731 local terms energy: -119.260830 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -603.420309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.420309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.790022 (E_RNA) where: Base-Base interactions energy: -444.601 where: short stacking energy: -170.804 Base-Backbone interact. energy: 3.299 local terms energy: -166.961497 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -612.976612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.976612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.238980 (E_RNA) where: Base-Base interactions energy: -449.562 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.212 local terms energy: -164.297906 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -593.211124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.211124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.930002 (E_RNA) where: Base-Base interactions energy: -433.565 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.000 local terms energy: -160.365245 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -566.668823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.668823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.742661 (E_RNA) where: Base-Base interactions energy: -426.271 where: short stacking energy: -156.845 Base-Backbone interact. energy: 1.416 local terms energy: -142.887648 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -40.167 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: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -537.745582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.745582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.799419 (E_RNA) where: Base-Base interactions energy: -405.807 where: short stacking energy: -150.943 Base-Backbone interact. energy: 0.444 local terms energy: -134.436286 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -547.808583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.808583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.745850 (E_RNA) where: Base-Base interactions energy: -410.124 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.491 local terms energy: -138.130552 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -522.645609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.645609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.069678 (E_RNA) where: Base-Base interactions energy: -392.215 where: short stacking energy: -144.403 Base-Backbone interact. energy: 2.092 local terms energy: -133.946711 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -515.088026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.088026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.822004 (E_RNA) where: Base-Base interactions energy: -388.418 where: short stacking energy: -141.128 Base-Backbone interact. energy: 0.066 local terms energy: -128.470189 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -37.300 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -511.877934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.877934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.711890 (E_RNA) where: Base-Base interactions energy: -386.349 where: short stacking energy: -140.135 Base-Backbone interact. energy: 1.285 local terms energy: -131.647371 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -475.419374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.419374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.547925 (E_RNA) where: Base-Base interactions energy: -355.573 where: short stacking energy: -130.294 Base-Backbone interact. energy: -0.896 local terms energy: -121.079557 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -607.103922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.103922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.544425 (E_RNA) where: Base-Base interactions energy: -449.043 where: short stacking energy: -174.025 Base-Backbone interact. energy: -0.140 local terms energy: -160.825527 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.464 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -602.993420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.993420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.244417 (E_RNA) where: Base-Base interactions energy: -438.014 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.010 local terms energy: -165.220854 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -51.799 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: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -594.762761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.762761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.321042 (E_RNA) where: Base-Base interactions energy: -442.961 where: short stacking energy: -173.211 Base-Backbone interact. energy: -0.018 local terms energy: -152.342603 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -50.411 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: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -560.364733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.364733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.415422 (E_RNA) where: Base-Base interactions energy: -422.156 where: short stacking energy: -157.804 Base-Backbone interact. energy: 0.452 local terms energy: -139.711849 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -41.397 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: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -551.669404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.669404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.107713 (E_RNA) where: Base-Base interactions energy: -409.090 where: short stacking energy: -145.913 Base-Backbone interact. energy: -0.761 local terms energy: -142.612120 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -552.499969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.499969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.672002 (E_RNA) where: Base-Base interactions energy: -410.040 where: short stacking energy: -143.709 Base-Backbone interact. energy: -0.649 local terms energy: -142.983836 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -542.225792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.225792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.031354 (E_RNA) where: Base-Base interactions energy: -413.471 where: short stacking energy: -151.475 Base-Backbone interact. energy: -0.739 local terms energy: -128.821246 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -525.292482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.292482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.999931 (E_RNA) where: Base-Base interactions energy: -391.627 where: short stacking energy: -146.838 Base-Backbone interact. energy: 1.853 local terms energy: -136.226395 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -508.085211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.085211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.828166 (E_RNA) where: Base-Base interactions energy: -391.575 where: short stacking energy: -141.446 Base-Backbone interact. energy: 0.842 local terms energy: -119.094979 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -37.456 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: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -463.835637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.835637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.966775 (E_RNA) where: Base-Base interactions energy: -362.824 where: short stacking energy: -138.695 Base-Backbone interact. energy: -0.152 local terms energy: -102.991093 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -615.070628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.070628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.129050 (E_RNA) where: Base-Base interactions energy: -445.639 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.000 local terms energy: -169.489417 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -612.946648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.946648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.381802 (E_RNA) where: Base-Base interactions energy: -449.104 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.052 local terms energy: -164.855363 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -53.814 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -600.149064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.149064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.463672 (E_RNA) where: Base-Base interactions energy: -447.286 where: short stacking energy: -170.570 Base-Backbone interact. energy: -0.042 local terms energy: -153.136093 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -549.457464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.457464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.874201 (E_RNA) where: Base-Base interactions energy: -410.691 where: short stacking energy: -148.364 Base-Backbone interact. energy: 0.201 local terms energy: -140.383648 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -565.607157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.607157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.941433 (E_RNA) where: Base-Base interactions energy: -413.162 where: short stacking energy: -153.833 Base-Backbone interact. energy: -1.411 local terms energy: -151.368381 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -547.845394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.845394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.285002 (E_RNA) where: Base-Base interactions energy: -413.501 where: short stacking energy: -150.223 Base-Backbone interact. energy: -1.404 local terms energy: -133.379573 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -522.726744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.726744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.905151 (E_RNA) where: Base-Base interactions energy: -392.928 where: short stacking energy: -146.815 Base-Backbone interact. energy: 2.595 local terms energy: -134.728332 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -547.309098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.309098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.983112 (E_RNA) where: Base-Base interactions energy: -413.215 where: short stacking energy: -155.809 Base-Backbone interact. energy: 0.722 local terms energy: -137.488940 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -521.331425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.331425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.965369 (E_RNA) where: Base-Base interactions energy: -396.331 where: short stacking energy: -146.639 Base-Backbone interact. energy: 0.789 local terms energy: -127.423198 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -487.659272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.659272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.469651 (E_RNA) where: Base-Base interactions energy: -355.551 where: short stacking energy: -124.761 Base-Backbone interact. energy: -1.888 local terms energy: -134.030580 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -31.254 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: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -619.707778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.707778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.813914 (E_RNA) where: Base-Base interactions energy: -452.722 where: short stacking energy: -172.076 Base-Backbone interact. energy: -0.312 local terms energy: -166.780205 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -50.726 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: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -592.227601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.227601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.473008 (E_RNA) where: Base-Base interactions energy: -433.407 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.247 local terms energy: -158.818332 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -46.119 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: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -594.836219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.836219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.173698 (E_RNA) where: Base-Base interactions energy: -430.581 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.012 local terms energy: -166.064742 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -566.683934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.683934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.708206 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.910 local terms energy: -150.526319 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -41.181 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: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -561.565335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.565335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.225397 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -158.727 Base-Backbone interact. energy: 0.601 local terms energy: -143.398707 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -42.179 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: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -515.683771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.683771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.834822 (E_RNA) where: Base-Base interactions energy: -385.744 where: short stacking energy: -142.924 Base-Backbone interact. energy: -0.219 local terms energy: -133.871308 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 4.151 (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: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -538.215470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.215470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.267505 (E_RNA) where: Base-Base interactions energy: -405.635 where: short stacking energy: -149.419 Base-Backbone interact. energy: -0.472 local terms energy: -133.160291 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -42.009 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: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -524.685316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.685316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.805697 (E_RNA) where: Base-Base interactions energy: -401.316 where: short stacking energy: -142.274 Base-Backbone interact. energy: 1.178 local terms energy: -125.666947 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -523.683408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.683408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.793219 (E_RNA) where: Base-Base interactions energy: -394.317 where: short stacking energy: -141.259 Base-Backbone interact. energy: 1.194 local terms energy: -136.670602 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 6.110 (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: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -473.754161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.754161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.685809 (E_RNA) where: Base-Base interactions energy: -352.418 where: short stacking energy: -129.215 Base-Backbone interact. energy: 0.034 local terms energy: -123.301613 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -624.015810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.015810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.288717 (E_RNA) where: Base-Base interactions energy: -450.358 where: short stacking energy: -174.548 Base-Backbone interact. energy: -0.122 local terms energy: -174.784747 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -593.181038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.181038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.207610 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.000 local terms energy: -157.342202 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -583.967994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.967994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.178594 (E_RNA) where: Base-Base interactions energy: -434.084 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.046 local terms energy: -150.047845 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -595.813509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.813509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.081896 (E_RNA) where: Base-Base interactions energy: -444.087 where: short stacking energy: -172.142 Base-Backbone interact. energy: -0.004 local terms energy: -152.330971 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -537.709599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.709599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.779065 (E_RNA) where: Base-Base interactions energy: -399.875 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.905 local terms energy: -138.998805 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -564.731102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.731102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.424437 (E_RNA) where: Base-Base interactions energy: -412.991 where: short stacking energy: -156.329 Base-Backbone interact. energy: -1.394 local terms energy: -151.039008 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -42.746 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: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -541.310559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.310559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.998171 (E_RNA) where: Base-Base interactions energy: -406.632 where: short stacking energy: -146.709 Base-Backbone interact. energy: 0.284 local terms energy: -135.649342 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -38.483 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: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -535.965204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.965204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.424239 (E_RNA) where: Base-Base interactions energy: -401.720 where: short stacking energy: -151.261 Base-Backbone interact. energy: -0.273 local terms energy: -134.430653 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -496.319667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.319667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.186030 (E_RNA) where: Base-Base interactions energy: -371.415 where: short stacking energy: -136.250 Base-Backbone interact. energy: -0.848 local terms energy: -125.922512 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -502.121420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.121420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.612778 (E_RNA) where: Base-Base interactions energy: -380.777 where: short stacking energy: -139.824 Base-Backbone interact. energy: 0.205 local terms energy: -125.040361 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 3.491 (S_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: 353 Temperature: 0.900000 Total energy: -615.402191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.402191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.594653 (E_RNA) where: Base-Base interactions energy: -449.753 where: short stacking energy: -172.470 Base-Backbone interact. energy: -0.041 local terms energy: -166.833061 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -606.790575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.790575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.993990 (E_RNA) where: Base-Base interactions energy: -446.929 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.575 local terms energy: -159.490112 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -567.490906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.490906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.624806 (E_RNA) where: Base-Base interactions energy: -426.526 where: short stacking energy: -155.102 Base-Backbone interact. energy: -1.422 local terms energy: -139.676601 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -39.555 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: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -601.659518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.659518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.023492 (E_RNA) where: Base-Base interactions energy: -434.370 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.002 local terms energy: -169.054610 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -542.692294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.692294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.213172 (E_RNA) where: Base-Base interactions energy: -399.901 where: short stacking energy: -149.273 Base-Backbone interact. energy: -1.088 local terms energy: -142.223836 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -544.253052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.253052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.654720 (E_RNA) where: Base-Base interactions energy: -412.640 where: short stacking energy: -149.583 Base-Backbone interact. energy: -0.815 local terms energy: -131.200056 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -39.802 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: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -538.002653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.002653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.795498 (E_RNA) where: Base-Base interactions energy: -405.457 where: short stacking energy: -143.064 Base-Backbone interact. energy: -0.064 local terms energy: -133.274476 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -534.776822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.776822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.848155 (E_RNA) where: Base-Base interactions energy: -403.588 where: short stacking energy: -152.384 Base-Backbone interact. energy: -0.058 local terms energy: -132.201547 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -498.279905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.279905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.218998 (E_RNA) where: Base-Base interactions energy: -372.546 where: short stacking energy: -140.447 Base-Backbone interact. energy: 1.045 local terms energy: -127.718561 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -518.945565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.945565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.324832 (E_RNA) where: Base-Base interactions energy: -395.325 where: short stacking energy: -138.843 Base-Backbone interact. energy: 1.528 local terms energy: -125.528547 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -607.716488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.716488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.886096 (E_RNA) where: Base-Base interactions energy: -442.652 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.050 local terms energy: -165.183247 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -605.856254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.856254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.936695 (E_RNA) where: Base-Base interactions energy: -449.226 where: short stacking energy: -172.516 Base-Backbone interact. energy: -0.000 local terms energy: -157.993534 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -600.469128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.469128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.751102 (E_RNA) where: Base-Base interactions energy: -435.320 where: short stacking energy: -160.950 Base-Backbone interact. energy: 0.096 local terms energy: -165.855020 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -554.633372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.633372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.397582 (E_RNA) where: Base-Base interactions energy: -409.968 where: short stacking energy: -153.544 Base-Backbone interact. energy: 3.137 local terms energy: -150.566936 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 2.764 (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: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -554.175634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.175634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.989234 (E_RNA) where: Base-Base interactions energy: -422.392 where: short stacking energy: -157.303 Base-Backbone interact. energy: -1.465 local terms energy: -132.464941 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -536.237481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.237481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.199961 (E_RNA) where: Base-Base interactions energy: -394.032 where: short stacking energy: -142.695 Base-Backbone interact. energy: 0.766 local terms energy: -143.934637 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -551.775172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.775172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.017793 (E_RNA) where: Base-Base interactions energy: -415.437 where: short stacking energy: -158.361 Base-Backbone interact. energy: 2.306 local terms energy: -138.886278 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -39.223 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: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -531.150534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.150534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.714391 (E_RNA) where: Base-Base interactions energy: -389.537 where: short stacking energy: -142.250 Base-Backbone interact. energy: 0.552 local terms energy: -144.729939 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -508.072345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.072345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.984377 (E_RNA) where: Base-Base interactions energy: -390.039 where: short stacking energy: -142.699 Base-Backbone interact. energy: -1.748 local terms energy: -117.197223 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -464.458496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.458496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.575876 (E_RNA) where: Base-Base interactions energy: -355.804 where: short stacking energy: -126.496 Base-Backbone interact. energy: -0.797 local terms energy: -110.974649 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -35.608 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: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -608.094606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.094606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.530023 (E_RNA) where: Base-Base interactions energy: -436.095 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.003 local terms energy: -172.432362 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -600.460726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.460726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.891931 (E_RNA) where: Base-Base interactions energy: -434.580 where: short stacking energy: -165.171 Base-Backbone interact. energy: 0.450 local terms energy: -168.480856 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -601.415201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.415201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.594906 (E_RNA) where: Base-Base interactions energy: -440.222 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.001 local terms energy: -161.371267 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -565.758802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.758802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.258290 (E_RNA) where: Base-Base interactions energy: -416.014 where: short stacking energy: -155.113 Base-Backbone interact. energy: 0.100 local terms energy: -150.344506 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -554.109778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.109778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.913355 (E_RNA) where: Base-Base interactions energy: -406.909 where: short stacking energy: -157.666 Base-Backbone interact. energy: 1.141 local terms energy: -150.013460 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -538.473602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.473602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.660703 (E_RNA) where: Base-Base interactions energy: -405.395 where: short stacking energy: -149.774 Base-Backbone interact. energy: 2.414 local terms energy: -138.679714 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -517.658991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.658991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.181779 (E_RNA) where: Base-Base interactions energy: -378.956 where: short stacking energy: -147.910 Base-Backbone interact. energy: 1.105 local terms energy: -145.791820 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -537.929991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.929991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.525053 (E_RNA) where: Base-Base interactions energy: -400.197 where: short stacking energy: -146.233 Base-Backbone interact. energy: -1.414 local terms energy: -136.913645 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -505.281887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.281887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.023794 (E_RNA) where: Base-Base interactions energy: -382.379 where: short stacking energy: -149.401 Base-Backbone interact. energy: 0.499 local terms energy: -127.143627 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -458.274040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.274040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.857785 (E_RNA) where: Base-Base interactions energy: -343.394 where: short stacking energy: -117.749 Base-Backbone interact. energy: 3.669 local terms energy: -122.133553 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -608.172163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.172163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.403277 (E_RNA) where: Base-Base interactions energy: -444.412 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.282 local terms energy: -163.709246 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -47.790 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: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -604.310490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.310490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.550655 (E_RNA) where: Base-Base interactions energy: -444.237 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.001 local terms energy: -161.266780 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -602.164359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.164359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.377148 (E_RNA) where: Base-Base interactions energy: -438.961 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.001 local terms energy: -168.654331 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -563.751740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.751740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.149920 (E_RNA) where: Base-Base interactions energy: -416.318 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.589 local terms energy: -148.243053 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -542.612649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.612649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.370795 (E_RNA) where: Base-Base interactions energy: -408.982 where: short stacking energy: -150.005 Base-Backbone interact. energy: -0.718 local terms energy: -133.670583 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -545.209727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.209727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.521413 (E_RNA) where: Base-Base interactions energy: -408.396 where: short stacking energy: -152.531 Base-Backbone interact. energy: 0.910 local terms energy: -139.251981 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -553.820098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.820098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.300334 (E_RNA) where: Base-Base interactions energy: -416.393 where: short stacking energy: -153.996 Base-Backbone interact. energy: 3.055 local terms energy: -143.374819 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -513.977009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.977009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.791654 (E_RNA) where: Base-Base interactions energy: -381.185 where: short stacking energy: -137.809 Base-Backbone interact. energy: 0.371 local terms energy: -136.078092 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -496.536869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.536869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.607220 (E_RNA) where: Base-Base interactions energy: -383.522 where: short stacking energy: -137.965 Base-Backbone interact. energy: -0.601 local terms energy: -114.484891 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -13.541 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -464.657623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.657623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.888659 (E_RNA) where: Base-Base interactions energy: -360.761 where: short stacking energy: -128.693 Base-Backbone interact. energy: -0.098 local terms energy: -107.030052 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -30.684 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: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -605.390703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.390703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.866197 (E_RNA) where: Base-Base interactions energy: -440.043 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.071 local terms energy: -165.752365 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -606.004869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.004869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.118928 (E_RNA) where: Base-Base interactions energy: -448.189 where: short stacking energy: -173.628 Base-Backbone interact. energy: -0.002 local terms energy: -160.334175 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.406 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -607.457067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.457067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.704041 (E_RNA) where: Base-Base interactions energy: -447.000 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.003 local terms energy: -160.701225 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -49.168 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: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -557.918150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.918150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.878980 (E_RNA) where: Base-Base interactions energy: -412.704 where: short stacking energy: -153.538 Base-Backbone interact. energy: 0.467 local terms energy: -146.641960 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -537.689722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.689722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.863428 (E_RNA) where: Base-Base interactions energy: -406.926 where: short stacking energy: -142.851 Base-Backbone interact. energy: 1.199 local terms energy: -132.136490 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -37.836 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: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -535.896297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.896297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.750166 (E_RNA) where: Base-Base interactions energy: -399.980 where: short stacking energy: -155.917 Base-Backbone interact. energy: -0.391 local terms energy: -136.379936 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -540.727424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.727424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.293872 (E_RNA) where: Base-Base interactions energy: -399.362 where: short stacking energy: -151.799 Base-Backbone interact. energy: 1.812 local terms energy: -144.104842 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -515.219244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.219244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.412681 (E_RNA) where: Base-Base interactions energy: -375.934 where: short stacking energy: -134.225 Base-Backbone interact. energy: 0.062 local terms energy: -140.540113 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -36.211 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: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -524.006769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.006769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.388547 (E_RNA) where: Base-Base interactions energy: -390.589 where: short stacking energy: -140.514 Base-Backbone interact. energy: -0.658 local terms energy: -133.140794 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -481.726597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.726597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.513411 (E_RNA) where: Base-Base interactions energy: -371.144 where: short stacking energy: -138.924 Base-Backbone interact. energy: -0.455 local terms energy: -115.914289 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 5.787 (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: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -629.655644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.655644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.714626 (E_RNA) where: Base-Base interactions energy: -461.981 where: short stacking energy: -176.879 Base-Backbone interact. energy: -0.000 local terms energy: -167.816017 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -608.339481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.339481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.880238 (E_RNA) where: Base-Base interactions energy: -447.261 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.018 local terms energy: -161.648304 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -604.098102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.098102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.431519 (E_RNA) where: Base-Base interactions energy: -440.426 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.323 local terms energy: -163.682440 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.921 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: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -551.538300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.538300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.824174 (E_RNA) where: Base-Base interactions energy: -406.172 where: short stacking energy: -145.181 Base-Backbone interact. energy: -1.005 local terms energy: -145.646903 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -542.587254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.587254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.682502 (E_RNA) where: Base-Base interactions energy: -402.099 where: short stacking energy: -144.713 Base-Backbone interact. energy: 1.576 local terms energy: -143.159710 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -38.454 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: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -537.334312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.334312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.191012 (E_RNA) where: Base-Base interactions energy: -404.615 where: short stacking energy: -143.840 Base-Backbone interact. energy: 0.899 local terms energy: -134.475367 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -38.628 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: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -535.463688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.463688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.171804 (E_RNA) where: Base-Base interactions energy: -403.412 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.522 local terms energy: -132.237627 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -504.274406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.274406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.153311 (E_RNA) where: Base-Base interactions energy: -383.973 where: short stacking energy: -138.819 Base-Backbone interact. energy: -0.941 local terms energy: -121.239644 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 1.879 (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: 358 Temperature: 1.300000 Total energy: -512.679322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.679322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.052401 (E_RNA) where: Base-Base interactions energy: -383.321 where: short stacking energy: -145.859 Base-Backbone interact. energy: -1.032 local terms energy: -130.699006 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -487.732054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.732054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.489096 (E_RNA) where: Base-Base interactions energy: -375.940 where: short stacking energy: -137.389 Base-Backbone interact. energy: 1.463 local terms energy: -118.011909 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 4.757 (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: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -612.030620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.030620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.212245 (E_RNA) where: Base-Base interactions energy: -451.052 where: short stacking energy: -172.233 Base-Backbone interact. energy: -0.003 local terms energy: -161.941848 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -613.930738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.930738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.068461 (E_RNA) where: Base-Base interactions energy: -449.946 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.008 local terms energy: -164.130744 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -601.631289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.631289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.748504 (E_RNA) where: Base-Base interactions energy: -444.750 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.002 local terms energy: -156.996240 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -556.970156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.970156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.503253 (E_RNA) where: Base-Base interactions energy: -414.335 where: short stacking energy: -149.126 Base-Backbone interact. energy: -0.806 local terms energy: -142.362307 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -541.275816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.275816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.310412 (E_RNA) where: Base-Base interactions energy: -401.281 where: short stacking energy: -150.263 Base-Backbone interact. energy: 3.257 local terms energy: -145.286425 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -528.743230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.743230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.353013 (E_RNA) where: Base-Base interactions energy: -390.300 where: short stacking energy: -145.021 Base-Backbone interact. energy: -0.019 local terms energy: -141.034234 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -531.246214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.246214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.018092 (E_RNA) where: Base-Base interactions energy: -407.022 where: short stacking energy: -150.626 Base-Backbone interact. energy: -0.221 local terms energy: -124.775485 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -515.028534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.028534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.701719 (E_RNA) where: Base-Base interactions energy: -381.972 where: short stacking energy: -141.847 Base-Backbone interact. energy: 0.365 local terms energy: -135.094062 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 1.673 (S_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: 359 Temperature: 1.300000 Total energy: -494.245278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.245278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.781887 (E_RNA) where: Base-Base interactions energy: -379.598 where: short stacking energy: -126.673 Base-Backbone interact. energy: -0.545 local terms energy: -114.638872 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -503.251986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.251986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.146494 (E_RNA) where: Base-Base interactions energy: -370.941 where: short stacking energy: -134.597 Base-Backbone interact. energy: 2.072 local terms energy: -136.420171 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -618.613955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.613955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.950002 (E_RNA) where: Base-Base interactions energy: -447.526 where: short stacking energy: -172.705 Base-Backbone interact. energy: -0.123 local terms energy: -171.301078 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.259 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: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -610.663008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.663008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.822806 (E_RNA) where: Base-Base interactions energy: -444.663 where: short stacking energy: -169.170 Base-Backbone interact. energy: -0.281 local terms energy: -167.017383 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -592.551689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.551689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.981721 (E_RNA) where: Base-Base interactions energy: -433.311 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.010 local terms energy: -159.660651 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -50.847 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: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -574.146317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.146317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.657818 (E_RNA) where: Base-Base interactions energy: -418.894 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.864 local terms energy: -155.899944 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -532.541883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.541883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.261633 (E_RNA) where: Base-Base interactions energy: -397.903 where: short stacking energy: -146.812 Base-Backbone interact. energy: 0.008 local terms energy: -136.366636 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -526.975905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.975905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.399724 (E_RNA) where: Base-Base interactions energy: -394.183 where: short stacking energy: -147.004 Base-Backbone interact. energy: 0.226 local terms energy: -135.442835 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -529.174204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.174204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.291958 (E_RNA) where: Base-Base interactions energy: -403.757 where: short stacking energy: -149.065 Base-Backbone interact. energy: -0.234 local terms energy: -127.300412 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -531.169446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.169446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.416577 (E_RNA) where: Base-Base interactions energy: -408.782 where: short stacking energy: -144.080 Base-Backbone interact. energy: 6.664 local terms energy: -129.298919 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -39.446 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: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -494.458647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.458647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.484024 (E_RNA) where: Base-Base interactions energy: -377.200 where: short stacking energy: -133.701 Base-Backbone interact. energy: -0.271 local terms energy: -118.012788 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -34.799 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: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -498.810259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.810259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.052862 (E_RNA) where: Base-Base interactions energy: -364.308 where: short stacking energy: -136.866 Base-Backbone interact. energy: -0.503 local terms energy: -139.241997 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -614.074770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.074770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.140654 (E_RNA) where: Base-Base interactions energy: -454.330 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.011 local terms energy: -159.800575 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -617.483248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.483248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.824744 (E_RNA) where: Base-Base interactions energy: -450.835 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.001 local terms energy: -166.988947 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -598.671780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.671780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.956754 (E_RNA) where: Base-Base interactions energy: -445.042 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.009 local terms energy: -153.906150 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -51.075 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: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -566.926774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.926774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.121850 (E_RNA) where: Base-Base interactions energy: -432.334 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.291 local terms energy: -134.497030 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -38.144 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: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -533.607455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.607455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.137429 (E_RNA) where: Base-Base interactions energy: -411.819 where: short stacking energy: -150.305 Base-Backbone interact. energy: 2.337 local terms energy: -124.655660 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -540.871182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.871182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.808329 (E_RNA) where: Base-Base interactions energy: -409.266 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.252 local terms energy: -132.290059 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -524.249213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.249213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.432898 (E_RNA) where: Base-Base interactions energy: -400.329 where: short stacking energy: -140.706 Base-Backbone interact. energy: 1.891 local terms energy: -131.994818 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -527.014297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.014297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.787465 (E_RNA) where: Base-Base interactions energy: -404.757 where: short stacking energy: -146.468 Base-Backbone interact. energy: 0.701 local terms energy: -126.730944 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -502.276701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.276701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.344046 (E_RNA) where: Base-Base interactions energy: -377.050 where: short stacking energy: -137.728 Base-Backbone interact. energy: -0.588 local terms energy: -126.705560 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -493.857597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.857597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.880687 (E_RNA) where: Base-Base interactions energy: -363.035 where: short stacking energy: -133.865 Base-Backbone interact. energy: 4.562 local terms energy: -139.408259 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 4.023 (S_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: -617.146232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.146232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.569949 (E_RNA) where: Base-Base interactions energy: -445.609 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.523 local terms energy: -171.902380 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.424 (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: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -601.530126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.530126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.809565 (E_RNA) where: Base-Base interactions energy: -440.340 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.009 local terms energy: -161.460651 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -597.094135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.094135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.656767 (E_RNA) where: Base-Base interactions energy: -442.153 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.365 local terms energy: -155.139549 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -51.286 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: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -570.365448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.365448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.270770 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.179 local terms energy: -140.806843 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -40.495 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: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -538.879094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.879094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.882934 (E_RNA) where: Base-Base interactions energy: -392.292 where: short stacking energy: -144.691 Base-Backbone interact. energy: -1.174 local terms energy: -148.417070 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -533.380782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.380782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.665631 (E_RNA) where: Base-Base interactions energy: -401.543 where: short stacking energy: -145.059 Base-Backbone interact. energy: 0.465 local terms energy: -133.587207 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -529.586834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.586834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.166776 (E_RNA) where: Base-Base interactions energy: -396.551 where: short stacking energy: -140.392 Base-Backbone interact. energy: 1.653 local terms energy: -135.268069 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -36.661 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: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -522.625371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.625371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.461844 (E_RNA) where: Base-Base interactions energy: -401.996 where: short stacking energy: -152.965 Base-Backbone interact. energy: 0.991 local terms energy: -122.456882 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -499.712909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.712909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.240192 (E_RNA) where: Base-Base interactions energy: -366.585 where: short stacking energy: -132.284 Base-Backbone interact. energy: -1.244 local terms energy: -134.411356 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -461.421098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.421098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.089623 (E_RNA) where: Base-Base interactions energy: -348.613 where: short stacking energy: -128.557 Base-Backbone interact. energy: 1.282 local terms energy: -117.758822 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 3.669 (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: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -615.824639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.824639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.059108 (E_RNA) where: Base-Base interactions energy: -443.187 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.290 local terms energy: -172.615566 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -608.067044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.067044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.351556 (E_RNA) where: Base-Base interactions energy: -446.556 where: short stacking energy: -168.892 Base-Backbone interact. energy: -0.087 local terms energy: -161.708619 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -599.867139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.867139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.355420 (E_RNA) where: Base-Base interactions energy: -444.518 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.001 local terms energy: -155.836409 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -51.903 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: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -564.229756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.229756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.120095 (E_RNA) where: Base-Base interactions energy: -418.075 where: short stacking energy: -153.663 Base-Backbone interact. energy: 1.507 local terms energy: -148.551861 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -549.539725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.539725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.397958 (E_RNA) where: Base-Base interactions energy: -402.488 where: short stacking energy: -143.705 Base-Backbone interact. energy: -0.749 local terms energy: -147.161710 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -40.319 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: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -540.583403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.583403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.111800 (E_RNA) where: Base-Base interactions energy: -404.382 where: short stacking energy: -148.855 Base-Backbone interact. energy: 1.031 local terms energy: -138.760384 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -37.239 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: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -523.076835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.076835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.472647 (E_RNA) where: Base-Base interactions energy: -386.221 where: short stacking energy: -138.602 Base-Backbone interact. energy: -0.004 local terms energy: -137.246937 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -528.497852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.497852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.048123 (E_RNA) where: Base-Base interactions energy: -401.138 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.476 local terms energy: -127.434744 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -494.293308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.293308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.111079 (E_RNA) where: Base-Base interactions energy: -371.413 where: short stacking energy: -136.227 Base-Backbone interact. energy: 2.931 local terms energy: -128.629038 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -36.146 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: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -498.324945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.324945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.871588 (E_RNA) where: Base-Base interactions energy: -375.981 where: short stacking energy: -135.523 Base-Backbone interact. energy: -0.159 local terms energy: -123.731065 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 1.547 (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: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -616.679109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.679109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.850940 (E_RNA) where: Base-Base interactions energy: -447.568 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.001 local terms energy: -169.282179 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -50.814 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: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -604.842818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.842818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.035309 (E_RNA) where: Base-Base interactions energy: -446.736 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.007 local terms energy: -158.292887 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -603.935307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.935307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.344965 (E_RNA) where: Base-Base interactions energy: -443.379 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.123 local terms energy: -160.842798 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -582.903430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.903430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.735088 (E_RNA) where: Base-Base interactions energy: -431.008 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.125 local terms energy: -152.602062 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -44.771 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: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -544.948470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.948470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.262078 (E_RNA) where: Base-Base interactions energy: -404.625 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.072 local terms energy: -140.565514 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -528.057775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.057775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.616827 (E_RNA) where: Base-Base interactions energy: -388.100 where: short stacking energy: -143.635 Base-Backbone interact. energy: -0.575 local terms energy: -139.941659 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -527.454873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.454873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.901174 (E_RNA) where: Base-Base interactions energy: -402.300 where: short stacking energy: -142.602 Base-Backbone interact. energy: 0.083 local terms energy: -126.683589 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -36.339 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: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -518.283230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.283230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.934524 (E_RNA) where: Base-Base interactions energy: -385.731 where: short stacking energy: -138.960 Base-Backbone interact. energy: 1.123 local terms energy: -134.326028 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -33.801 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: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -513.516480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.516480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.260305 (E_RNA) where: Base-Base interactions energy: -377.169 where: short stacking energy: -137.406 Base-Backbone interact. energy: -0.347 local terms energy: -138.743379 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -504.870318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.870318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.172249 (E_RNA) where: Base-Base interactions energy: -387.504 where: short stacking energy: -144.375 Base-Backbone interact. energy: 0.081 local terms energy: -122.749011 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 5.302 (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: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -615.793633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.793633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.052532 (E_RNA) where: Base-Base interactions energy: -451.447 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.000 local terms energy: -164.605029 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -50.010 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: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -608.820331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.820331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.922717 (E_RNA) where: Base-Base interactions energy: -446.944 where: short stacking energy: -166.407 Base-Backbone interact. energy: 0.092 local terms energy: -162.070423 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -50.653 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: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -596.504497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.504497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.686246 (E_RNA) where: Base-Base interactions energy: -438.487 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.238 local terms energy: -157.960707 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -51.051 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: 365 Temperature: 1.050000 Total energy: -535.872198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.872198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.755187 (E_RNA) where: Base-Base interactions energy: -407.903 where: short stacking energy: -148.778 Base-Backbone interact. energy: -0.166 local terms energy: -128.686710 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -36.473 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: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -560.993422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.993422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.538426 (E_RNA) where: Base-Base interactions energy: -414.103 where: short stacking energy: -153.875 Base-Backbone interact. energy: 0.198 local terms energy: -147.633303 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -528.601458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.601458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.174708 (E_RNA) where: Base-Base interactions energy: -396.464 where: short stacking energy: -143.659 Base-Backbone interact. energy: -0.171 local terms energy: -132.539237 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -34.769 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: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -519.585717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.585717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.423008 (E_RNA) where: Base-Base interactions energy: -394.620 where: short stacking energy: -144.911 Base-Backbone interact. energy: 0.960 local terms energy: -130.762886 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 4.837 (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: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -523.057588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.057588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.657582 (E_RNA) where: Base-Base interactions energy: -392.427 where: short stacking energy: -148.266 Base-Backbone interact. energy: -0.158 local terms energy: -131.072453 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -39.620 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: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -505.641456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.641456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.789910 (E_RNA) where: Base-Base interactions energy: -375.116 where: short stacking energy: -143.505 Base-Backbone interact. energy: -0.546 local terms energy: -132.127904 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 2.148 (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: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -507.457939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.457939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.490189 (E_RNA) where: Base-Base interactions energy: -376.237 where: short stacking energy: -136.084 Base-Backbone interact. energy: 0.976 local terms energy: -135.481499 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -618.392801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.392801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.474220 (E_RNA) where: Base-Base interactions energy: -452.173 where: short stacking energy: -174.663 Base-Backbone interact. energy: -0.165 local terms energy: -166.136346 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -612.074826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.074826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.126766 (E_RNA) where: Base-Base interactions energy: -452.933 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.001 local terms energy: -159.193180 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -603.644338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.644338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.357195 (E_RNA) where: Base-Base interactions energy: -438.242 where: short stacking energy: -171.576 Base-Backbone interact. energy: -0.003 local terms energy: -166.296397 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -543.834850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.834850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.712861 (E_RNA) where: Base-Base interactions energy: -400.577 where: short stacking energy: -147.523 Base-Backbone interact. energy: 1.849 local terms energy: -145.984826 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -41.812 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: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -532.794316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.794316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.744096 (E_RNA) where: Base-Base interactions energy: -398.666 where: short stacking energy: -142.633 Base-Backbone interact. energy: -0.402 local terms energy: -134.675925 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -555.051923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.051923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.437366 (E_RNA) where: Base-Base interactions energy: -421.062 where: short stacking energy: -152.060 Base-Backbone interact. energy: 0.117 local terms energy: -134.492945 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -42.177 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: 366 Temperature: 1.200000 Total energy: -542.314948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.314948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.696907 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.508 local terms energy: -125.299047 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -511.563379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.563379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.698952 (E_RNA) where: Base-Base interactions energy: -382.337 where: short stacking energy: -142.611 Base-Backbone interact. energy: -0.573 local terms energy: -130.788227 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -516.824465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.824465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.869385 (E_RNA) where: Base-Base interactions energy: -389.734 where: short stacking energy: -137.559 Base-Backbone interact. energy: 2.158 local terms energy: -132.346437 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -496.387078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.387078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.850784 (E_RNA) where: Base-Base interactions energy: -374.002 where: short stacking energy: -135.860 Base-Backbone interact. energy: 4.265 local terms energy: -128.113908 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 1.464 (S_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: -616.993383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.993383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.040527 (E_RNA) where: Base-Base interactions energy: -449.617 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.163 local terms energy: -167.754481 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -610.524743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.524743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.685389 (E_RNA) where: Base-Base interactions energy: -448.059 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.045 local terms energy: -162.581305 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.920 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: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -614.381206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.381206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.608831 (E_RNA) where: Base-Base interactions energy: -456.303 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.002 local terms energy: -159.505943 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -540.271097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.271097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.264140 (E_RNA) where: Base-Base interactions energy: -402.278 where: short stacking energy: -147.609 Base-Backbone interact. energy: -0.341 local terms energy: -138.645572 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -536.202958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.202958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.859588 (E_RNA) where: Base-Base interactions energy: -408.613 where: short stacking energy: -149.711 Base-Backbone interact. energy: 0.489 local terms energy: -128.735157 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -543.820254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.820254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.835313 (E_RNA) where: Base-Base interactions energy: -402.896 where: short stacking energy: -147.423 Base-Backbone interact. energy: -1.253 local terms energy: -140.686325 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -38.469 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: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -543.858523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.858523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.756101 (E_RNA) where: Base-Base interactions energy: -411.558 where: short stacking energy: -150.341 Base-Backbone interact. energy: 0.592 local terms energy: -133.789991 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -535.351516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.351516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.960012 (E_RNA) where: Base-Base interactions energy: -404.991 where: short stacking energy: -147.879 Base-Backbone interact. energy: -0.074 local terms energy: -131.894772 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -512.965666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.965666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.893097 (E_RNA) where: Base-Base interactions energy: -381.374 where: short stacking energy: -137.709 Base-Backbone interact. energy: -0.711 local terms energy: -133.970589 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -490.952204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.952204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.676284 (E_RNA) where: Base-Base interactions energy: -381.889 where: short stacking energy: -133.497 Base-Backbone interact. energy: 4.833 local terms energy: -114.619747 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -609.268394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.268394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.495367 (E_RNA) where: Base-Base interactions energy: -447.739 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.001 local terms energy: -162.337552 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -602.470430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.470430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.674470 (E_RNA) where: Base-Base interactions energy: -438.515 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.123 local terms energy: -167.386412 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.351 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -604.816711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.816711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.451592 (E_RNA) where: Base-Base interactions energy: -439.032 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.002 local terms energy: -166.417570 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -51.585 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: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -548.031122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.031122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.935951 (E_RNA) where: Base-Base interactions energy: -403.363 where: short stacking energy: -146.226 Base-Backbone interact. energy: 1.070 local terms energy: -146.643094 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -37.613 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: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -547.513531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.513531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.084379 (E_RNA) where: Base-Base interactions energy: -408.921 where: short stacking energy: -152.691 Base-Backbone interact. energy: 0.007 local terms energy: -139.169841 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -39.427 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: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -528.827284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.827284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.745370 (E_RNA) where: Base-Base interactions energy: -394.051 where: short stacking energy: -147.672 Base-Backbone interact. energy: 1.991 local terms energy: -138.685301 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -549.863653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.863653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.262699 (E_RNA) where: Base-Base interactions energy: -414.753 where: short stacking energy: -147.100 Base-Backbone interact. energy: 10.422 local terms energy: -145.931430 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -40.163 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: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -522.640732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.640732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.094700 (E_RNA) where: Base-Base interactions energy: -386.679 where: short stacking energy: -152.685 Base-Backbone interact. energy: 2.806 local terms energy: -140.221680 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -516.347717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.347717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.075152 (E_RNA) where: Base-Base interactions energy: -392.892 where: short stacking energy: -143.280 Base-Backbone interact. energy: -0.553 local terms energy: -129.317853 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -496.753765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.753765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.786714 (E_RNA) where: Base-Base interactions energy: -375.956 where: short stacking energy: -136.318 Base-Backbone interact. energy: -0.017 local terms energy: -124.812980 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 4.033 (S_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: 369 Temperature: 0.900000 Total energy: -610.454630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.454630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.690799 (E_RNA) where: Base-Base interactions energy: -449.233 where: short stacking energy: -168.815 Base-Backbone interact. energy: -0.020 local terms energy: -161.437732 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -605.179060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.179060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.337780 (E_RNA) where: Base-Base interactions energy: -446.774 where: short stacking energy: -170.931 Base-Backbone interact. energy: -0.649 local terms energy: -158.191275 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -607.127920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.127920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.341342 (E_RNA) where: Base-Base interactions energy: -441.370 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.001 local terms energy: -165.970179 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -562.997849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.997849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.374548 (E_RNA) where: Base-Base interactions energy: -405.561 where: short stacking energy: -143.094 Base-Backbone interact. energy: -1.482 local terms energy: -156.331661 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -554.279006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.279006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.680136 (E_RNA) where: Base-Base interactions energy: -416.079 where: short stacking energy: -150.983 Base-Backbone interact. energy: 3.539 local terms energy: -142.139485 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -547.238801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.238801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.379804 (E_RNA) where: Base-Base interactions energy: -403.802 where: short stacking energy: -148.852 Base-Backbone interact. energy: 2.194 local terms energy: -145.771829 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -40.538 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: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -516.375327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.375327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.311007 (E_RNA) where: Base-Base interactions energy: -384.685 where: short stacking energy: -146.768 Base-Backbone interact. energy: -1.228 local terms energy: -132.397486 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -38.753 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: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -516.876870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.876870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.094454 (E_RNA) where: Base-Base interactions energy: -395.425 where: short stacking energy: -142.920 Base-Backbone interact. energy: 2.536 local terms energy: -125.225833 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -507.006307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.006307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.610880 (E_RNA) where: Base-Base interactions energy: -390.012 where: short stacking energy: -139.408 Base-Backbone interact. energy: -0.492 local terms energy: -118.106471 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -33.535 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: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -487.908435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.908435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.456196 (E_RNA) where: Base-Base interactions energy: -363.928 where: short stacking energy: -132.651 Base-Backbone interact. energy: -0.680 local terms energy: -126.848257 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -619.691800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.691800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.940467 (E_RNA) where: Base-Base interactions energy: -450.366 where: short stacking energy: -173.028 Base-Backbone interact. energy: -0.001 local terms energy: -169.655310 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -619.593945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.593945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.934181 (E_RNA) where: Base-Base interactions energy: -449.648 where: short stacking energy: -173.990 Base-Backbone interact. energy: -0.000 local terms energy: -170.818463 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -603.288472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.288472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.662799 (E_RNA) where: Base-Base interactions energy: -446.405 where: short stacking energy: -172.531 Base-Backbone interact. energy: -0.122 local terms energy: -157.136525 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -51.355 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: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -557.299284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.299284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.218509 (E_RNA) where: Base-Base interactions energy: -418.101 where: short stacking energy: -154.852 Base-Backbone interact. energy: 1.573 local terms energy: -141.690768 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -550.783013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.783013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.253976 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -154.099 Base-Backbone interact. energy: 0.464 local terms energy: -132.318719 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -543.867453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.867453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.302875 (E_RNA) where: Base-Base interactions energy: -401.370 where: short stacking energy: -143.348 Base-Backbone interact. energy: -0.139 local terms energy: -142.793814 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -513.565352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.565352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.459711 (E_RNA) where: Base-Base interactions energy: -375.448 where: short stacking energy: -130.274 Base-Backbone interact. energy: 0.452 local terms energy: -140.463603 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -34.946 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: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -507.684338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.684338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.161021 (E_RNA) where: Base-Base interactions energy: -375.810 where: short stacking energy: -137.498 Base-Backbone interact. energy: -0.818 local terms energy: -134.532715 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -497.457247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.457247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.341740 (E_RNA) where: Base-Base interactions energy: -373.157 where: short stacking energy: -130.811 Base-Backbone interact. energy: -1.148 local terms energy: -127.036413 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -501.323500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.323500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.268289 (E_RNA) where: Base-Base interactions energy: -366.427 where: short stacking energy: -134.286 Base-Backbone interact. energy: -0.595 local terms energy: -135.246059 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -613.205990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.205990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.482388 (E_RNA) where: Base-Base interactions energy: -448.415 where: short stacking energy: -170.522 Base-Backbone interact. energy: -0.002 local terms energy: -165.065539 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -49.415 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: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -611.341660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.341660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.523227 (E_RNA) where: Base-Base interactions energy: -450.653 where: short stacking energy: -175.337 Base-Backbone interact. energy: -0.000 local terms energy: -160.869570 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -50.590 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: 371 Temperature: 1.000000 Total energy: -605.165760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.165760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.596985 (E_RNA) where: Base-Base interactions energy: -442.725 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.000 local terms energy: -163.358402 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -563.622629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.622629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.288729 (E_RNA) where: Base-Base interactions energy: -416.150 where: short stacking energy: -154.286 Base-Backbone interact. energy: -0.953 local terms energy: -147.184993 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -41.434 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: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -538.868863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.868863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.739658 (E_RNA) where: Base-Base interactions energy: -400.744 where: short stacking energy: -151.420 Base-Backbone interact. energy: -0.582 local terms energy: -141.413474 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -548.963036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.963036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.431148 (E_RNA) where: Base-Base interactions energy: -409.175 where: short stacking energy: -152.226 Base-Backbone interact. energy: 0.548 local terms energy: -140.803842 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -503.265462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.265462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.933036 (E_RNA) where: Base-Base interactions energy: -379.436 where: short stacking energy: -139.744 Base-Backbone interact. energy: -0.214 local terms energy: -126.283987 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 2.668 (S_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: 371 Temperature: 1.250000 Total energy: -521.570856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.570856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.089636 (E_RNA) where: Base-Base interactions energy: -388.229 where: short stacking energy: -141.186 Base-Backbone interact. energy: -1.780 local terms energy: -135.461896 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -496.273389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.273389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.446705 (E_RNA) where: Base-Base interactions energy: -370.297 where: short stacking energy: -141.707 Base-Backbone interact. energy: -1.010 local terms energy: -127.139977 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 2.173 (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: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -510.049035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.049035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.799550 (E_RNA) where: Base-Base interactions energy: -367.079 where: short stacking energy: -133.455 Base-Backbone interact. energy: -0.151 local terms energy: -147.568945 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -622.755652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.755652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.874859 (E_RNA) where: Base-Base interactions energy: -458.737 where: short stacking energy: -179.079 Base-Backbone interact. energy: -0.001 local terms energy: -164.137246 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -52.894 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: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -606.914668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.914668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.363871 (E_RNA) where: Base-Base interactions energy: -441.742 where: short stacking energy: -170.948 Base-Backbone interact. energy: -0.002 local terms energy: -165.619911 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -598.953416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.953416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.529434 (E_RNA) where: Base-Base interactions energy: -443.009 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.001 local terms energy: -157.767634 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -563.040472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.040472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.726634 (E_RNA) where: Base-Base interactions energy: -421.012 where: short stacking energy: -154.410 Base-Backbone interact. energy: 1.731 local terms energy: -144.446029 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -550.784353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.784353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.180004 (E_RNA) where: Base-Base interactions energy: -413.115 where: short stacking energy: -152.821 Base-Backbone interact. energy: 0.762 local terms energy: -140.826685 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -532.231539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.231539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.871829 (E_RNA) where: Base-Base interactions energy: -400.986 where: short stacking energy: -152.079 Base-Backbone interact. energy: -0.362 local terms energy: -133.523782 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -537.350703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.350703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.775981 (E_RNA) where: Base-Base interactions energy: -411.492 where: short stacking energy: -148.071 Base-Backbone interact. energy: 1.779 local terms energy: -128.063016 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -38.741 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: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -502.241145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.241145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.288069 (E_RNA) where: Base-Base interactions energy: -379.053 where: short stacking energy: -134.331 Base-Backbone interact. energy: -0.925 local terms energy: -124.310330 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -502.783292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.783292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.565799 (E_RNA) where: Base-Base interactions energy: -376.907 where: short stacking energy: -135.458 Base-Backbone interact. energy: 5.158 local terms energy: -135.816631 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -485.847980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.847980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.725604 (E_RNA) where: Base-Base interactions energy: -354.185 where: short stacking energy: -130.825 Base-Backbone interact. energy: -0.249 local terms energy: -133.290879 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -614.458935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.458935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.543461 (E_RNA) where: Base-Base interactions energy: -442.444 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.576 local terms energy: -171.523114 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -51.590 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: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -601.623795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.623795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.839687 (E_RNA) where: Base-Base interactions energy: -447.403 where: short stacking energy: -173.235 Base-Backbone interact. energy: -0.001 local terms energy: -155.616862 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -599.857038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.857038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.109210 (E_RNA) where: Base-Base interactions energy: -445.153 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.173 local terms energy: -155.832685 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -562.804849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.804849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.416863 (E_RNA) where: Base-Base interactions energy: -419.944 where: short stacking energy: -158.340 Base-Backbone interact. energy: 0.748 local terms energy: -144.220790 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -561.665814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.665814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.275030 (E_RNA) where: Base-Base interactions energy: -417.918 where: short stacking energy: -155.832 Base-Backbone interact. energy: 0.577 local terms energy: -144.934820 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -38.553 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: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -544.089917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.089917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.311027 (E_RNA) where: Base-Base interactions energy: -400.764 where: short stacking energy: -145.861 Base-Backbone interact. energy: -1.076 local terms energy: -144.471223 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -36.522 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: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -526.157106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.157106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.480426 (E_RNA) where: Base-Base interactions energy: -388.314 where: short stacking energy: -141.887 Base-Backbone interact. energy: 1.951 local terms energy: -141.117430 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -521.707681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.707681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.988866 (E_RNA) where: Base-Base interactions energy: -390.262 where: short stacking energy: -141.692 Base-Backbone interact. energy: -0.033 local terms energy: -132.693522 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -501.293189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.293189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.510744 (E_RNA) where: Base-Base interactions energy: -384.405 where: short stacking energy: -146.519 Base-Backbone interact. energy: 0.587 local terms energy: -119.693449 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -36.209 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: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -478.156215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.156215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.003941 (E_RNA) where: Base-Base interactions energy: -360.665 where: short stacking energy: -131.270 Base-Backbone interact. energy: -0.384 local terms energy: -117.955010 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -616.287550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.287550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.540440 (E_RNA) where: Base-Base interactions energy: -450.381 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.783 local terms energy: -165.898185 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -608.659472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.659472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.749941 (E_RNA) where: Base-Base interactions energy: -452.007 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.001 local terms energy: -156.741831 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -604.177548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.177548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.361596 (E_RNA) where: Base-Base interactions energy: -438.227 where: short stacking energy: -161.112 Base-Backbone interact. energy: -0.239 local terms energy: -166.320207 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -567.120667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.120667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.537884 (E_RNA) where: Base-Base interactions energy: -419.157 where: short stacking energy: -151.397 Base-Backbone interact. energy: 0.375 local terms energy: -148.755738 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -41.340 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: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -550.055619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.055619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.400992 (E_RNA) where: Base-Base interactions energy: -417.378 where: short stacking energy: -153.866 Base-Backbone interact. energy: -0.005 local terms energy: -133.018760 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -40.670 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: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -523.408448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.408448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.233467 (E_RNA) where: Base-Base interactions energy: -395.360 where: short stacking energy: -149.934 Base-Backbone interact. energy: -0.906 local terms energy: -129.967642 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 2.825 (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: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -539.819546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.819546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.405816 (E_RNA) where: Base-Base interactions energy: -409.255 where: short stacking energy: -150.197 Base-Backbone interact. energy: 0.978 local terms energy: -132.128669 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -37.851 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: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -509.425757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.425757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.043105 (E_RNA) where: Base-Base interactions energy: -385.107 where: short stacking energy: -142.383 Base-Backbone interact. energy: 0.103 local terms energy: -125.038794 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -35.473 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: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -500.691969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.691969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.736273 (E_RNA) where: Base-Base interactions energy: -377.090 where: short stacking energy: -138.164 Base-Backbone interact. energy: 0.095 local terms energy: -124.741035 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -490.300647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.300647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.266391 (E_RNA) where: Base-Base interactions energy: -392.327 where: short stacking energy: -151.734 Base-Backbone interact. energy: -0.103 local terms energy: -100.836500 where: bonds (distance) C4'-P energy: -4.446 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -613.981487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.981487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.056269 (E_RNA) where: Base-Base interactions energy: -442.239 where: short stacking energy: -172.524 Base-Backbone interact. energy: 0.342 local terms energy: -172.158802 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -50.594 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: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -601.099073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.099073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.202893 (E_RNA) where: Base-Base interactions energy: -435.763 where: short stacking energy: -164.318 Base-Backbone interact. energy: -0.024 local terms energy: -165.415837 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -599.361677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.361677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.089587 (E_RNA) where: Base-Base interactions energy: -438.800 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.004 local terms energy: -161.285609 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -48.084 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: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -567.973364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.973364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.482296 (E_RNA) where: Base-Base interactions energy: -420.490 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.180 local terms energy: -147.811597 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -42.404 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: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -553.651595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.651595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.435363 (E_RNA) where: Base-Base interactions energy: -424.369 where: short stacking energy: -155.982 Base-Backbone interact. energy: 2.997 local terms energy: -133.063843 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -41.577 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: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -534.340767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.340767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.975455 (E_RNA) where: Base-Base interactions energy: -404.414 where: short stacking energy: -148.570 Base-Backbone interact. energy: -0.273 local terms energy: -130.288489 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -40.005 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: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -517.609748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.609748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.341514 (E_RNA) where: Base-Base interactions energy: -405.847 where: short stacking energy: -151.209 Base-Backbone interact. energy: -0.389 local terms energy: -116.105445 where: bonds (distance) C4'-P energy: -9.854 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 4.732 (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: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -510.506371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.506371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.299385 (E_RNA) where: Base-Base interactions energy: -376.168 where: short stacking energy: -142.790 Base-Backbone interact. energy: 0.075 local terms energy: -137.206850 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -498.615871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.615871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.529600 (E_RNA) where: Base-Base interactions energy: -382.910 where: short stacking energy: -136.316 Base-Backbone interact. energy: -1.538 local terms energy: -115.080858 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -35.600 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: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -491.289354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.289354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.484868 (E_RNA) where: Base-Base interactions energy: -376.612 where: short stacking energy: -146.595 Base-Backbone interact. energy: -0.094 local terms energy: -119.778850 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 5.196 (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: 376 Temperature: 0.900000 Total energy: -611.724967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.724967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.009639 (E_RNA) where: Base-Base interactions energy: -440.622 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.005 local terms energy: -171.383513 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -51.093 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: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -613.837056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.837056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.145342 (E_RNA) where: Base-Base interactions energy: -446.643 where: short stacking energy: -175.481 Base-Backbone interact. energy: 0.825 local terms energy: -168.327527 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -48.312 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: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -565.838201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.838201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.350782 (E_RNA) where: Base-Base interactions energy: -413.457 where: short stacking energy: -155.486 Base-Backbone interact. energy: 0.830 local terms energy: -154.723430 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -588.782820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.782820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.122786 (E_RNA) where: Base-Base interactions energy: -430.773 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.001 local terms energy: -158.524642 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -539.854332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.854332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.424493 (E_RNA) where: Base-Base interactions energy: -412.907 where: short stacking energy: -153.609 Base-Backbone interact. energy: -0.189 local terms energy: -127.328610 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -525.305020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.305020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.512755 (E_RNA) where: Base-Base interactions energy: -389.697 where: short stacking energy: -144.500 Base-Backbone interact. energy: -0.524 local terms energy: -136.291430 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -525.562348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.562348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.429866 (E_RNA) where: Base-Base interactions energy: -391.572 where: short stacking energy: -141.383 Base-Backbone interact. energy: 1.623 local terms energy: -136.480603 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -508.241092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.241092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.153954 (E_RNA) where: Base-Base interactions energy: -386.769 where: short stacking energy: -140.528 Base-Backbone interact. energy: 0.749 local terms energy: -125.133388 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 2.913 (S_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: 376 Temperature: 1.300000 Total energy: -503.823879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.823879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.157343 (E_RNA) where: Base-Base interactions energy: -377.140 where: short stacking energy: -141.691 Base-Backbone interact. energy: -0.010 local terms energy: -129.007031 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 2.333 (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: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -492.793513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.793513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.091168 (E_RNA) where: Base-Base interactions energy: -366.527 where: short stacking energy: -132.804 Base-Backbone interact. energy: -0.518 local terms energy: -127.045756 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -36.284 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: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -616.225071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.225071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.626619 (E_RNA) where: Base-Base interactions energy: -449.945 where: short stacking energy: -174.041 Base-Backbone interact. energy: -0.043 local terms energy: -166.639001 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -614.411649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.411649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.607308 (E_RNA) where: Base-Base interactions energy: -451.318 where: short stacking energy: -174.205 Base-Backbone interact. energy: -0.014 local terms energy: -166.223399 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.948 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -573.915965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.915965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.367212 (E_RNA) where: Base-Base interactions energy: -419.828 where: short stacking energy: -155.258 Base-Backbone interact. energy: 0.122 local terms energy: -154.661169 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -44.035 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: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -598.486878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.486878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.077123 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.004 local terms energy: -168.467202 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -555.601852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.601852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.976134 (E_RNA) where: Base-Base interactions energy: -423.849 where: short stacking energy: -150.711 Base-Backbone interact. energy: 0.020 local terms energy: -132.146999 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -39.589 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: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -520.894411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.894411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.206900 (E_RNA) where: Base-Base interactions energy: -387.075 where: short stacking energy: -144.670 Base-Backbone interact. energy: 0.199 local terms energy: -137.331322 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -518.741289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.741289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.727012 (E_RNA) where: Base-Base interactions energy: -381.732 where: short stacking energy: -144.490 Base-Backbone interact. energy: 0.041 local terms energy: -141.036521 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 3.986 (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: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -509.432128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.432128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.217296 (E_RNA) where: Base-Base interactions energy: -381.589 where: short stacking energy: -146.222 Base-Backbone interact. energy: 2.200 local terms energy: -131.828155 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -503.225411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.225411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.510789 (E_RNA) where: Base-Base interactions energy: -384.933 where: short stacking energy: -143.729 Base-Backbone interact. energy: -0.377 local terms energy: -120.200433 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -498.005956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.005956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.277776 (E_RNA) where: Base-Base interactions energy: -379.167 where: short stacking energy: -141.504 Base-Backbone interact. energy: 1.640 local terms energy: -122.751502 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -611.275668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.275668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.520857 (E_RNA) where: Base-Base interactions energy: -443.562 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.165 local terms energy: -167.793582 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -47.977 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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -603.360263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.360263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.494283 (E_RNA) where: Base-Base interactions energy: -446.545 where: short stacking energy: -172.548 Base-Backbone interact. energy: -0.240 local terms energy: -157.978472 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -600.343704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.343704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.419996 (E_RNA) where: Base-Base interactions energy: -442.850 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.001 local terms energy: -157.658854 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -573.719698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.719698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279342 (E_RNA) where: Base-Base interactions energy: -426.932 where: short stacking energy: -156.715 Base-Backbone interact. energy: -0.384 local terms energy: -147.586134 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -531.005044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.005044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.502959 (E_RNA) where: Base-Base interactions energy: -398.895 where: short stacking energy: -144.148 Base-Backbone interact. energy: 0.110 local terms energy: -135.717511 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -546.102885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.102885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.515535 (E_RNA) where: Base-Base interactions energy: -408.420 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.830 local terms energy: -139.265652 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 2.413 (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: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -521.465746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.465746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.150106 (E_RNA) where: Base-Base interactions energy: -398.747 where: short stacking energy: -148.244 Base-Backbone interact. energy: 0.287 local terms energy: -126.690029 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 3.684 (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: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -540.598412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.598412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.224146 (E_RNA) where: Base-Base interactions energy: -405.929 where: short stacking energy: -142.036 Base-Backbone interact. energy: 0.257 local terms energy: -135.552735 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -517.504623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.504623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.963566 (E_RNA) where: Base-Base interactions energy: -384.707 where: short stacking energy: -139.310 Base-Backbone interact. energy: 3.659 local terms energy: -137.914912 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -493.915806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.915806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.840857 (E_RNA) where: Base-Base interactions energy: -381.907 where: short stacking energy: -136.259 Base-Backbone interact. energy: -0.281 local terms energy: -112.653446 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -610.157357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.157357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.283807 (E_RNA) where: Base-Base interactions energy: -446.463 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.132 local terms energy: -163.688939 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -603.261294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.261294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.416377 (E_RNA) where: Base-Base interactions energy: -445.143 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.002 local terms energy: -158.597965 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -598.556144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.556144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.860795 (E_RNA) where: Base-Base interactions energy: -439.799 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.006 local terms energy: -160.317075 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -535.885523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.885523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.825604 (E_RNA) where: Base-Base interactions energy: -393.429 where: short stacking energy: -144.544 Base-Backbone interact. energy: -0.600 local terms energy: -143.796663 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -558.677393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.677393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.168873 (E_RNA) where: Base-Base interactions energy: -410.460 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.742 local terms energy: -148.013429 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -538.502276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.502276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.653374 (E_RNA) where: Base-Base interactions energy: -399.486 where: short stacking energy: -146.529 Base-Backbone interact. energy: -0.185 local terms energy: -139.982201 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -40.261 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: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -524.311318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.311318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.837355 (E_RNA) where: Base-Base interactions energy: -395.158 where: short stacking energy: -145.091 Base-Backbone interact. energy: 3.089 local terms energy: -134.768554 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -517.432608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.432608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.114624 (E_RNA) where: Base-Base interactions energy: -386.613 where: short stacking energy: -142.196 Base-Backbone interact. energy: 0.011 local terms energy: -133.512538 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -516.656045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.656045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.505182 (E_RNA) where: Base-Base interactions energy: -381.726 where: short stacking energy: -141.851 Base-Backbone interact. energy: 3.321 local terms energy: -142.100074 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -509.028275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.028275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.654976 (E_RNA) where: Base-Base interactions energy: -373.586 where: short stacking energy: -132.577 Base-Backbone interact. energy: -0.577 local terms energy: -138.492362 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -608.861821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.861821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.136305 (E_RNA) where: Base-Base interactions energy: -438.044 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.734 local terms energy: -170.358154 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -604.158617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.158617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.272166 (E_RNA) where: Base-Base interactions energy: -450.259 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.001 local terms energy: -154.011701 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -592.468161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.468161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.753611 (E_RNA) where: Base-Base interactions energy: -432.741 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.145 local terms energy: -159.868158 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -47.791 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: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -550.838028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.838028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.831238 (E_RNA) where: Base-Base interactions energy: -405.694 where: short stacking energy: -149.203 Base-Backbone interact. energy: 1.014 local terms energy: -148.150873 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 1.993 (S_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: 380 Temperature: 1.100000 Total energy: -548.664328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.664328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.501230 (E_RNA) where: Base-Base interactions energy: -413.133 where: short stacking energy: -150.060 Base-Backbone interact. energy: -0.485 local terms energy: -138.883800 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -38.311 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: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -556.908006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.908006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.876142 (E_RNA) where: Base-Base interactions energy: -420.612 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.326 local terms energy: -136.937974 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -41.785 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: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -514.660669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.660669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.477454 (E_RNA) where: Base-Base interactions energy: -384.907 where: short stacking energy: -144.693 Base-Backbone interact. energy: -0.062 local terms energy: -132.508221 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -506.044341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.044341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.141396 (E_RNA) where: Base-Base interactions energy: -385.446 where: short stacking energy: -142.261 Base-Backbone interact. energy: -1.133 local terms energy: -122.859402 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 3.097 (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: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -498.332185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.332185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.974382 (E_RNA) where: Base-Base interactions energy: -377.319 where: short stacking energy: -141.610 Base-Backbone interact. energy: 0.750 local terms energy: -124.405150 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -488.753994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.753994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.474276 (E_RNA) where: Base-Base interactions energy: -364.061 where: short stacking energy: -135.322 Base-Backbone interact. energy: -1.593 local terms energy: -125.821170 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -610.676222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.676222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.870013 (E_RNA) where: Base-Base interactions energy: -443.847 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.379 local terms energy: -166.644235 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -51.211 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: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -604.760999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.760999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.867345 (E_RNA) where: Base-Base interactions energy: -436.153 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.118 local terms energy: -168.596504 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -604.425819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.425819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.568214 (E_RNA) where: Base-Base interactions energy: -440.633 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.001 local terms energy: -163.934053 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -48.371 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: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -566.094087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.094087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.920858 (E_RNA) where: Base-Base interactions energy: -414.250 where: short stacking energy: -151.001 Base-Backbone interact. energy: -0.641 local terms energy: -152.030049 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -40.564 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: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -532.712317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.712317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.108643 (E_RNA) where: Base-Base interactions energy: -398.911 where: short stacking energy: -143.091 Base-Backbone interact. energy: 0.995 local terms energy: -135.192578 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -554.576252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.576252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.399249 (E_RNA) where: Base-Base interactions energy: -424.381 where: short stacking energy: -159.234 Base-Backbone interact. energy: 2.423 local terms energy: -133.441577 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -39.874 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: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -523.099030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.099030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.384557 (E_RNA) where: Base-Base interactions energy: -387.291 where: short stacking energy: -134.626 Base-Backbone interact. energy: -0.509 local terms energy: -138.584348 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -33.457 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -506.970260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.970260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.393311 (E_RNA) where: Base-Base interactions energy: -377.764 where: short stacking energy: -146.451 Base-Backbone interact. energy: 1.744 local terms energy: -134.373275 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 3.423 (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: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -512.445210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.445210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.873373 (E_RNA) where: Base-Base interactions energy: -390.025 where: short stacking energy: -143.917 Base-Backbone interact. energy: 3.772 local terms energy: -128.691634 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -479.821685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.821685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.741856 (E_RNA) where: Base-Base interactions energy: -369.104 where: short stacking energy: -135.111 Base-Backbone interact. energy: -1.586 local terms energy: -115.051520 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -611.648569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.648569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.299225 (E_RNA) where: Base-Base interactions energy: -446.141 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.000 local terms energy: -166.158121 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -49.638 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: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -603.776466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.776466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.007235 (E_RNA) where: Base-Base interactions energy: -447.887 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.000 local terms energy: -156.120198 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -607.151098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.151098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.473295 (E_RNA) where: Base-Base interactions energy: -444.820 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.001 local terms energy: -162.651774 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -50.694 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: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -568.395018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.395018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.926818 (E_RNA) where: Base-Base interactions energy: -421.729 where: short stacking energy: -158.965 Base-Backbone interact. energy: 0.744 local terms energy: -147.941925 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -555.807280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.807280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.430142 (E_RNA) where: Base-Base interactions energy: -407.202 where: short stacking energy: -153.933 Base-Backbone interact. energy: 0.174 local terms energy: -151.903858 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -534.138412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.138412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.952617 (E_RNA) where: Base-Base interactions energy: -406.705 where: short stacking energy: -153.157 Base-Backbone interact. energy: 0.195 local terms energy: -128.442831 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -37.304 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: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -532.970723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.970723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.331890 (E_RNA) where: Base-Base interactions energy: -409.610 where: short stacking energy: -155.472 Base-Backbone interact. energy: 1.327 local terms energy: -125.049119 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -40.367 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: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -501.776435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.776435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.449823 (E_RNA) where: Base-Base interactions energy: -373.579 where: short stacking energy: -134.482 Base-Backbone interact. energy: -0.010 local terms energy: -129.860567 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -491.252393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.252393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.586419 (E_RNA) where: Base-Base interactions energy: -372.412 where: short stacking energy: -134.690 Base-Backbone interact. energy: -0.342 local terms energy: -128.196004 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 7.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -475.812088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.812088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.883336 (E_RNA) where: Base-Base interactions energy: -358.408 where: short stacking energy: -130.360 Base-Backbone interact. energy: -1.684 local terms energy: -119.057612 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -607.202921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.202921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.380813 (E_RNA) where: Base-Base interactions energy: -445.139 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.001 local terms energy: -162.240624 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -607.744794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.744794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.816003 (E_RNA) where: Base-Base interactions energy: -453.788 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.002 local terms energy: -154.026661 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -604.594484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.594484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.733149 (E_RNA) where: Base-Base interactions energy: -442.657 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.000 local terms energy: -162.075930 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -52.316 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: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -568.603848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.603848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.073769 (E_RNA) where: Base-Base interactions energy: -421.297 where: short stacking energy: -156.443 Base-Backbone interact. energy: 0.902 local terms energy: -148.678146 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -556.467002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.467002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.944469 (E_RNA) where: Base-Base interactions energy: -417.097 where: short stacking energy: -149.205 Base-Backbone interact. energy: 0.288 local terms energy: -140.134827 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -549.430883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.430883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.376280 (E_RNA) where: Base-Base interactions energy: -402.113 where: short stacking energy: -144.319 Base-Backbone interact. energy: -0.167 local terms energy: -148.096669 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -519.514097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.514097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.883711 (E_RNA) where: Base-Base interactions energy: -389.016 where: short stacking energy: -133.897 Base-Backbone interact. energy: -0.078 local terms energy: -130.789132 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -526.161814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.161814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.821097 (E_RNA) where: Base-Base interactions energy: -391.401 where: short stacking energy: -143.986 Base-Backbone interact. energy: 1.093 local terms energy: -137.513081 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -523.978730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.978730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.720041 (E_RNA) where: Base-Base interactions energy: -391.070 where: short stacking energy: -143.779 Base-Backbone interact. energy: -0.614 local terms energy: -134.563084 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -481.875660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.875660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.193387 (E_RNA) where: Base-Base interactions energy: -365.117 where: short stacking energy: -128.178 Base-Backbone interact. energy: -0.769 local terms energy: -119.307136 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -614.632284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.632284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.889289 (E_RNA) where: Base-Base interactions energy: -453.498 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.002 local terms energy: -161.389275 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.769 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: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -608.476573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.476573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.606662 (E_RNA) where: Base-Base interactions energy: -453.382 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.043 local terms energy: -157.128998 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -608.571379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.571379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.758556 (E_RNA) where: Base-Base interactions energy: -443.948 where: short stacking energy: -170.906 Base-Backbone interact. energy: 0.141 local terms energy: -164.951220 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -574.977456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.977456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.215231 (E_RNA) where: Base-Base interactions energy: -427.942 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.117 local terms energy: -147.156123 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -41.380 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: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -553.191502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.191502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.884749 (E_RNA) where: Base-Base interactions energy: -418.796 where: short stacking energy: -155.544 Base-Backbone interact. energy: 0.389 local terms energy: -135.477888 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -540.070498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.070498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.953962 (E_RNA) where: Base-Base interactions energy: -403.646 where: short stacking energy: -150.450 Base-Backbone interact. energy: 0.019 local terms energy: -137.327563 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -39.787 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: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -513.876973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.876973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.495731 (E_RNA) where: Base-Base interactions energy: -385.577 where: short stacking energy: -142.391 Base-Backbone interact. energy: -0.286 local terms energy: -132.632714 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -529.596418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.596418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.347057 (E_RNA) where: Base-Base interactions energy: -397.375 where: short stacking energy: -142.849 Base-Backbone interact. energy: 0.111 local terms energy: -133.082696 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -518.275809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.275809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.180986 (E_RNA) where: Base-Base interactions energy: -389.491 where: short stacking energy: -141.325 Base-Backbone interact. energy: -0.336 local terms energy: -129.354227 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -37.615 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: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -493.915759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.915759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.009304 (E_RNA) where: Base-Base interactions energy: -373.989 where: short stacking energy: -134.196 Base-Backbone interact. energy: -0.472 local terms energy: -123.694753 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -611.802379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.802379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.909587 (E_RNA) where: Base-Base interactions energy: -448.597 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.007 local terms energy: -164.097497 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -597.313874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.313874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.798385 (E_RNA) where: Base-Base interactions energy: -437.643 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.240 local terms energy: -160.275755 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -611.966988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.966988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.343608 (E_RNA) where: Base-Base interactions energy: -447.050 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.122 local terms energy: -165.171524 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -50.684 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: 385 Temperature: 1.050000 Total energy: -568.367176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.367176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.390484 (E_RNA) where: Base-Base interactions energy: -422.956 where: short stacking energy: -154.917 Base-Backbone interact. energy: 4.543 local terms energy: -150.977697 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -549.189208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.189208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.740554 (E_RNA) where: Base-Base interactions energy: -408.515 where: short stacking energy: -150.327 Base-Backbone interact. energy: 3.634 local terms energy: -144.860026 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -525.872040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.872040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.729391 (E_RNA) where: Base-Base interactions energy: -394.768 where: short stacking energy: -148.290 Base-Backbone interact. energy: -0.465 local terms energy: -134.495717 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -38.045 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: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -534.278583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.278583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.818582 (E_RNA) where: Base-Base interactions energy: -399.701 where: short stacking energy: -147.698 Base-Backbone interact. energy: -0.163 local terms energy: -134.954696 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -38.688 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: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -532.569089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.569089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.930395 (E_RNA) where: Base-Base interactions energy: -387.405 where: short stacking energy: -134.238 Base-Backbone interact. energy: -1.024 local terms energy: -144.501431 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -493.506224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.506224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.071267 (E_RNA) where: Base-Base interactions energy: -372.139 where: short stacking energy: -125.158 Base-Backbone interact. energy: -0.671 local terms energy: -121.261486 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -36.541 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: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -511.735435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.735435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.864079 (E_RNA) where: Base-Base interactions energy: -377.463 where: short stacking energy: -134.214 Base-Backbone interact. energy: -0.795 local terms energy: -138.225618 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -613.948753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.948753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.441421 (E_RNA) where: Base-Base interactions energy: -446.619 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.002 local terms energy: -167.873565 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -605.364152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.364152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.496096 (E_RNA) where: Base-Base interactions energy: -448.000 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.004 local terms energy: -157.492883 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -572.941392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.941392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.599893 (E_RNA) where: Base-Base interactions energy: -419.361 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.934 local terms energy: -153.305265 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -39.940 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: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -596.323618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.323618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.637745 (E_RNA) where: Base-Base interactions energy: -433.863 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.002 local terms energy: -162.772059 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -49.381 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: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -544.188167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.188167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.441888 (E_RNA) where: Base-Base interactions energy: -402.479 where: short stacking energy: -146.193 Base-Backbone interact. energy: -0.141 local terms energy: -143.821519 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -523.922129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.922129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.569170 (E_RNA) where: Base-Base interactions energy: -381.735 where: short stacking energy: -142.866 Base-Backbone interact. energy: 0.137 local terms energy: -143.970720 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -38.887 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: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -550.029501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.029501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.091890 (E_RNA) where: Base-Base interactions energy: -408.654 where: short stacking energy: -152.634 Base-Backbone interact. energy: 1.281 local terms energy: -144.719336 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 2.062 (S_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: 386 Temperature: 1.250000 Total energy: -514.346195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.346195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.116380 (E_RNA) where: Base-Base interactions energy: -384.265 where: short stacking energy: -143.643 Base-Backbone interact. energy: 1.229 local terms energy: -134.080902 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -504.892197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.892197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.258217 (E_RNA) where: Base-Base interactions energy: -378.540 where: short stacking energy: -138.792 Base-Backbone interact. energy: -0.367 local terms energy: -128.795972 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.444 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -495.264133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.264133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.650588 (E_RNA) where: Base-Base interactions energy: -380.946 where: short stacking energy: -135.519 Base-Backbone interact. energy: 0.781 local terms energy: -117.486137 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -623.853770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.853770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.004680 (E_RNA) where: Base-Base interactions energy: -450.929 where: short stacking energy: -172.528 Base-Backbone interact. energy: -0.003 local terms energy: -173.649864 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -586.751402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.751402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.430044 (E_RNA) where: Base-Base interactions energy: -428.574 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.522 local terms energy: -158.911775 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -598.471672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.471672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.648813 (E_RNA) where: Base-Base interactions energy: -433.994 where: short stacking energy: -163.235 Base-Backbone interact. energy: 2.860 local terms energy: -167.514554 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -601.934304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.934304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.130970 (E_RNA) where: Base-Base interactions energy: -441.412 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.001 local terms energy: -160.717518 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -562.263255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.263255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.084640 (E_RNA) where: Base-Base interactions energy: -406.631 where: short stacking energy: -142.786 Base-Backbone interact. energy: -0.562 local terms energy: -155.890819 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -517.167278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.167278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.090536 (E_RNA) where: Base-Base interactions energy: -382.570 where: short stacking energy: -135.566 Base-Backbone interact. energy: -0.064 local terms energy: -136.456317 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 1.923 (S_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: 387 Temperature: 1.200000 Total energy: -518.405142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.405142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.635682 (E_RNA) where: Base-Base interactions energy: -385.324 where: short stacking energy: -145.230 Base-Backbone interact. energy: -0.005 local terms energy: -135.306785 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 2.231 (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: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -527.608465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.608465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.073260 (E_RNA) where: Base-Base interactions energy: -383.928 where: short stacking energy: -138.424 Base-Backbone interact. energy: -0.784 local terms energy: -144.982379 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -489.807053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.807053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.547785 (E_RNA) where: Base-Base interactions energy: -360.149 where: short stacking energy: -135.233 Base-Backbone interact. energy: -0.420 local terms energy: -130.978764 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -491.187433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.187433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.292391 (E_RNA) where: Base-Base interactions energy: -366.957 where: short stacking energy: -131.972 Base-Backbone interact. energy: 2.302 local terms energy: -131.637141 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -615.480858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.480858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.831412 (E_RNA) where: Base-Base interactions energy: -443.783 where: short stacking energy: -168.518 Base-Backbone interact. energy: -0.000 local terms energy: -172.883585 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.351 (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: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -583.991022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.991022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.593579 (E_RNA) where: Base-Base interactions energy: -421.546 where: short stacking energy: -155.116 Base-Backbone interact. energy: 1.598 local terms energy: -164.645595 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -597.358733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.358733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.511425 (E_RNA) where: Base-Base interactions energy: -433.700 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.024 local terms energy: -163.787299 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -592.514749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.514749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.047578 (E_RNA) where: Base-Base interactions energy: -427.245 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.002 local terms energy: -165.800432 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -546.293995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.293995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.823349 (E_RNA) where: Base-Base interactions energy: -411.775 where: short stacking energy: -150.104 Base-Backbone interact. energy: 1.695 local terms energy: -136.743834 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -38.452 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: 388 Temperature: 1.150000 Total energy: -530.713081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.713081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.874873 (E_RNA) where: Base-Base interactions energy: -391.767 where: short stacking energy: -144.974 Base-Backbone interact. energy: 2.462 local terms energy: -142.569818 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -37.288 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: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -522.434553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.434553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.274964 (E_RNA) where: Base-Base interactions energy: -382.505 where: short stacking energy: -140.569 Base-Backbone interact. energy: -0.461 local terms energy: -141.346057 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -499.209424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.209424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.326518 (E_RNA) where: Base-Base interactions energy: -371.637 where: short stacking energy: -136.733 Base-Backbone interact. energy: -0.323 local terms energy: -130.366750 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -41.535 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: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -493.665091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.665091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.026365 (E_RNA) where: Base-Base interactions energy: -377.405 where: short stacking energy: -140.288 Base-Backbone interact. energy: 3.930 local terms energy: -123.570929 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -492.482515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.482515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.557411 (E_RNA) where: Base-Base interactions energy: -371.548 where: short stacking energy: -138.024 Base-Backbone interact. energy: 10.845 local terms energy: -134.854758 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 3.075 (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: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -618.421283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.421283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.658695 (E_RNA) where: Base-Base interactions energy: -451.298 where: short stacking energy: -170.201 Base-Backbone interact. energy: -0.005 local terms energy: -168.135720 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -608.533425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.533425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.686276 (E_RNA) where: Base-Base interactions energy: -447.634 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.002 local terms energy: -161.050145 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -565.615953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.615953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.926637 (E_RNA) where: Base-Base interactions energy: -430.181 where: short stacking energy: -154.761 Base-Backbone interact. energy: 1.800 local terms energy: -137.545591 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -38.935 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: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -569.617426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.617426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.124655 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.455 local terms energy: -142.178895 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -38.167 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: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -588.915230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.915230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.007402 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.002 local terms energy: -153.110913 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -524.590490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.590490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.073037 (E_RNA) where: Base-Base interactions energy: -396.374 where: short stacking energy: -141.551 Base-Backbone interact. energy: 0.239 local terms energy: -130.157104 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -525.060831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.060831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.404755 (E_RNA) where: Base-Base interactions energy: -387.454 where: short stacking energy: -139.273 Base-Backbone interact. energy: -0.182 local terms energy: -138.768883 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -37.728 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: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -518.341599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.341599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.628201 (E_RNA) where: Base-Base interactions energy: -399.690 where: short stacking energy: -148.888 Base-Backbone interact. energy: 0.926 local terms energy: -124.864240 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -485.547799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.547799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.910016 (E_RNA) where: Base-Base interactions energy: -358.709 where: short stacking energy: -136.848 Base-Backbone interact. energy: -0.618 local terms energy: -132.062976 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -498.073958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.073958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.463150 (E_RNA) where: Base-Base interactions energy: -379.572 where: short stacking energy: -144.418 Base-Backbone interact. energy: -0.044 local terms energy: -123.847139 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -625.393992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.393992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.669764 (E_RNA) where: Base-Base interactions energy: -458.420 where: short stacking energy: -171.895 Base-Backbone interact. energy: -0.743 local terms energy: -166.506626 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -51.050 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: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -606.915381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.915381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.262201 (E_RNA) where: Base-Base interactions energy: -452.763 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.584 local terms energy: -153.915594 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -49.065 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: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -572.543185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.543185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.608227 (E_RNA) where: Base-Base interactions energy: -429.842 where: short stacking energy: -155.008 Base-Backbone interact. energy: 0.990 local terms energy: -143.756613 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -38.861 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: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -573.411748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.411748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.440647 (E_RNA) where: Base-Base interactions energy: -431.693 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.064 local terms energy: -142.229868 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -590.036345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.036345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.099276 (E_RNA) where: Base-Base interactions energy: -443.021 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.003 local terms energy: -147.074605 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -49.137 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: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -535.009908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.009908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.832370 (E_RNA) where: Base-Base interactions energy: -397.214 where: short stacking energy: -147.569 Base-Backbone interact. energy: 0.631 local terms energy: -142.294814 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -538.138953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.138953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.430015 (E_RNA) where: Base-Base interactions energy: -405.002 where: short stacking energy: -151.757 Base-Backbone interact. energy: -0.694 local terms energy: -132.734176 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -511.996209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.996209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.238273 (E_RNA) where: Base-Base interactions energy: -396.138 where: short stacking energy: -147.980 Base-Backbone interact. energy: 1.851 local terms energy: -118.950883 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -39.016 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: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -488.414249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.414249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.375431 (E_RNA) where: Base-Base interactions energy: -360.689 where: short stacking energy: -133.088 Base-Backbone interact. energy: -0.685 local terms energy: -129.000933 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -463.108360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.108360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.872001 (E_RNA) where: Base-Base interactions energy: -345.067 where: short stacking energy: -130.367 Base-Backbone interact. energy: -0.265 local terms energy: -126.540173 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -622.038814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.038814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.118022 (E_RNA) where: Base-Base interactions energy: -454.355 where: short stacking energy: -174.660 Base-Backbone interact. energy: -0.000 local terms energy: -167.762719 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -604.594550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.594550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.043157 (E_RNA) where: Base-Base interactions energy: -444.378 where: short stacking energy: -167.859 Base-Backbone interact. energy: -0.213 local terms energy: -161.484441 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -572.140522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.140522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.431968 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.168 local terms energy: -145.312609 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -594.606178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.606178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.038647 (E_RNA) where: Base-Base interactions energy: -441.984 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.210 local terms energy: -152.844513 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -573.124926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.124926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.720816 (E_RNA) where: Base-Base interactions energy: -427.171 where: short stacking energy: -151.965 Base-Backbone interact. energy: 0.111 local terms energy: -146.661460 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -40.798 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: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -553.660431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.660431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.164863 (E_RNA) where: Base-Base interactions energy: -415.460 where: short stacking energy: -156.150 Base-Backbone interact. energy: 1.782 local terms energy: -142.179715 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -508.707298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.707298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.862106 (E_RNA) where: Base-Base interactions energy: -403.990 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.637 local terms energy: -107.543681 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -523.929290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.929290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.686053 (E_RNA) where: Base-Base interactions energy: -391.142 where: short stacking energy: -140.834 Base-Backbone interact. energy: -0.249 local terms energy: -135.294957 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -492.533275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.533275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.494160 (E_RNA) where: Base-Base interactions energy: -366.688 where: short stacking energy: -131.940 Base-Backbone interact. energy: -0.467 local terms energy: -126.338748 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -457.065540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.065540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.797648 (E_RNA) where: Base-Base interactions energy: -361.027 where: short stacking energy: -130.742 Base-Backbone interact. energy: -0.047 local terms energy: -99.723744 where: bonds (distance) C4'-P energy: -10.100 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -616.625345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.625345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.797546 (E_RNA) where: Base-Base interactions energy: -447.699 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.001 local terms energy: -169.516072 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -596.148435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.148435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.588629 (E_RNA) where: Base-Base interactions energy: -448.452 where: short stacking energy: -172.963 Base-Backbone interact. energy: -0.001 local terms energy: -148.240290 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -598.519619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.519619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.541966 (E_RNA) where: Base-Base interactions energy: -435.001 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.001 local terms energy: -163.540708 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -52.890 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -563.255839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.255839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.115325 (E_RNA) where: Base-Base interactions energy: -422.793 where: short stacking energy: -160.219 Base-Backbone interact. energy: 0.787 local terms energy: -142.109385 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -573.962276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.962276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.453289 (E_RNA) where: Base-Base interactions energy: -426.038 where: short stacking energy: -157.931 Base-Backbone interact. energy: -0.480 local terms energy: -148.137181 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -545.334346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.334346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.143374 (E_RNA) where: Base-Base interactions energy: -408.522 where: short stacking energy: -152.831 Base-Backbone interact. energy: 1.557 local terms energy: -139.177712 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -41.346 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: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -528.225423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.225423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.890680 (E_RNA) where: Base-Base interactions energy: -390.305 where: short stacking energy: -144.036 Base-Backbone interact. energy: 2.636 local terms energy: -142.221876 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 1.665 (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: 392 Temperature: 1.250000 Total energy: -514.235348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.235348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.152135 (E_RNA) where: Base-Base interactions energy: -383.183 where: short stacking energy: -132.195 Base-Backbone interact. energy: -0.475 local terms energy: -131.494552 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -516.521835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.521835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.004211 (E_RNA) where: Base-Base interactions energy: -386.073 where: short stacking energy: -139.602 Base-Backbone interact. energy: -1.008 local terms energy: -130.922985 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -36.781 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: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -476.692179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.692179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.310473 (E_RNA) where: Base-Base interactions energy: -357.977 where: short stacking energy: -131.933 Base-Backbone interact. energy: -0.226 local terms energy: -123.107160 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -617.397893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.397893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.642472 (E_RNA) where: Base-Base interactions energy: -448.090 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.004 local terms energy: -170.281394 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -605.702241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.702241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.908108 (E_RNA) where: Base-Base interactions energy: -447.701 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.003 local terms energy: -158.204263 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -49.311 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: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -599.274588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.274588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.624253 (E_RNA) where: Base-Base interactions energy: -442.260 where: short stacking energy: -171.580 Base-Backbone interact. energy: -0.001 local terms energy: -157.363171 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -560.550290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.550290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.451383 (E_RNA) where: Base-Base interactions energy: -424.716 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.050 local terms energy: -136.685895 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -567.283993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.283993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.109163 (E_RNA) where: Base-Base interactions energy: -420.018 where: short stacking energy: -155.786 Base-Backbone interact. energy: 1.663 local terms energy: -149.907695 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -539.380007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.380007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.252060 (E_RNA) where: Base-Base interactions energy: -402.281 where: short stacking energy: -151.508 Base-Backbone interact. energy: -0.920 local terms energy: -138.051522 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -515.091850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.091850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.837488 (E_RNA) where: Base-Base interactions energy: -383.172 where: short stacking energy: -140.969 Base-Backbone interact. energy: 2.415 local terms energy: -137.080126 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 2.746 (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: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -525.683388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.683388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.683594 (E_RNA) where: Base-Base interactions energy: -415.876 where: short stacking energy: -148.494 Base-Backbone interact. energy: 0.023 local terms energy: -110.829678 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -39.669 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -506.409967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.409967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.044424 (E_RNA) where: Base-Base interactions energy: -382.781 where: short stacking energy: -130.723 Base-Backbone interact. energy: 1.036 local terms energy: -125.960593 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -480.183327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.183327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.203483 (E_RNA) where: Base-Base interactions energy: -360.147 where: short stacking energy: -140.862 Base-Backbone interact. energy: 1.065 local terms energy: -128.121926 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 7.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -614.760232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.760232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.798443 (E_RNA) where: Base-Base interactions energy: -453.048 where: short stacking energy: -169.952 Base-Backbone interact. energy: -0.004 local terms energy: -161.746565 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -598.454548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.454548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.216689 (E_RNA) where: Base-Base interactions energy: -445.914 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.002 local terms energy: -153.301084 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -596.225090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.225090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.533389 (E_RNA) where: Base-Base interactions energy: -437.024 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.241 local terms energy: -159.907090 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -562.173557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.173557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.555263 (E_RNA) where: Base-Base interactions energy: -423.162 where: short stacking energy: -156.154 Base-Backbone interact. energy: 0.311 local terms energy: -139.704105 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -557.185362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.185362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.765529 (E_RNA) where: Base-Base interactions energy: -412.703 where: short stacking energy: -148.913 Base-Backbone interact. energy: -1.497 local terms energy: -144.941873 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -544.488318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.488318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.574613 (E_RNA) where: Base-Base interactions energy: -402.249 where: short stacking energy: -145.919 Base-Backbone interact. energy: 3.727 local terms energy: -147.051886 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -539.784807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.784807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.583692 (E_RNA) where: Base-Base interactions energy: -398.254 where: short stacking energy: -144.491 Base-Backbone interact. energy: -0.457 local terms energy: -141.872482 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -496.133301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.133301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.552823 (E_RNA) where: Base-Base interactions energy: -363.416 where: short stacking energy: -139.605 Base-Backbone interact. energy: -0.557 local terms energy: -138.579618 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 6.420 (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: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -490.839760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.839760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.957962 (E_RNA) where: Base-Base interactions energy: -371.617 where: short stacking energy: -140.090 Base-Backbone interact. energy: -0.546 local terms energy: -120.795332 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -474.011117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.011117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.172404 (E_RNA) where: Base-Base interactions energy: -365.550 where: short stacking energy: -139.493 Base-Backbone interact. energy: 2.239 local terms energy: -115.442331 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -609.927277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.927277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.057105 (E_RNA) where: Base-Base interactions energy: -446.805 where: short stacking energy: -172.006 Base-Backbone interact. energy: -0.001 local terms energy: -163.250797 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.873 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: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -607.944377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.944377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.305928 (E_RNA) where: Base-Base interactions energy: -441.694 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.002 local terms energy: -166.610788 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -49.252 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: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -595.068776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.068776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.334467 (E_RNA) where: Base-Base interactions energy: -435.979 where: short stacking energy: -170.178 Base-Backbone interact. energy: -0.242 local terms energy: -162.505495 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -560.143292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.143292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.772355 (E_RNA) where: Base-Base interactions energy: -418.949 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.448 local terms energy: -141.376044 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -40.251 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: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -563.499424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.499424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.864923 (E_RNA) where: Base-Base interactions energy: -417.577 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.398 local terms energy: -145.889440 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -559.884927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.884927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.519011 (E_RNA) where: Base-Base interactions energy: -418.780 where: short stacking energy: -152.538 Base-Backbone interact. energy: 2.780 local terms energy: -144.518961 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -41.806 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: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -532.657973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.657973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.009837 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -148.242 Base-Backbone interact. energy: 1.698 local terms energy: -123.522553 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -37.562 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: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -481.286091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.286091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.237937 (E_RNA) where: Base-Base interactions energy: -371.538 where: short stacking energy: -140.827 Base-Backbone interact. energy: -0.245 local terms energy: -118.454958 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -32.858 Dist. restrs. and SS energy: 8.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -506.608554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.608554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.497665 (E_RNA) where: Base-Base interactions energy: -384.532 where: short stacking energy: -138.533 Base-Backbone interact. energy: -0.855 local terms energy: -124.110061 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 2.889 (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: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -477.355910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.355910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.062168 (E_RNA) where: Base-Base interactions energy: -362.049 where: short stacking energy: -129.023 Base-Backbone interact. energy: 2.668 local terms energy: -120.681716 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -616.538722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.538722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.845364 (E_RNA) where: Base-Base interactions energy: -447.638 where: short stacking energy: -172.671 Base-Backbone interact. energy: -0.136 local terms energy: -169.071493 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -608.937255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.937255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.995054 (E_RNA) where: Base-Base interactions energy: -442.229 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.005 local terms energy: -166.761137 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -600.182475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.182475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.637862 (E_RNA) where: Base-Base interactions energy: -435.874 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.002 local terms energy: -164.761236 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.391 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: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -566.362118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.362118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.062272 (E_RNA) where: Base-Base interactions energy: -419.976 where: short stacking energy: -152.231 Base-Backbone interact. energy: -1.112 local terms energy: -147.243199 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -551.600789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.600789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.784545 (E_RNA) where: Base-Base interactions energy: -407.005 where: short stacking energy: -149.244 Base-Backbone interact. energy: 1.002 local terms energy: -145.781487 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -534.355767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.355767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.758911 (E_RNA) where: Base-Base interactions energy: -397.288 where: short stacking energy: -148.261 Base-Backbone interact. energy: 0.015 local terms energy: -140.485076 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 3.403 (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: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -530.044496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.044496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.354148 (E_RNA) where: Base-Base interactions energy: -399.116 where: short stacking energy: -146.062 Base-Backbone interact. energy: 4.197 local terms energy: -137.435952 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -490.807483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.807483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.321640 (E_RNA) where: Base-Base interactions energy: -355.646 where: short stacking energy: -131.709 Base-Backbone interact. energy: 3.133 local terms energy: -142.809218 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -496.932254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.932254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.161129 (E_RNA) where: Base-Base interactions energy: -372.412 where: short stacking energy: -135.179 Base-Backbone interact. energy: -0.695 local terms energy: -125.054031 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -485.249755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.249755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.721102 (E_RNA) where: Base-Base interactions energy: -376.872 where: short stacking energy: -136.256 Base-Backbone interact. energy: 2.089 local terms energy: -112.937955 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 2.471 (S_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: 397 Temperature: 0.900000 Total energy: -620.634416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.634416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.964021 (E_RNA) where: Base-Base interactions energy: -459.652 where: short stacking energy: -173.840 Base-Backbone interact. energy: -0.001 local terms energy: -163.791235 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.480 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -604.160559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.160559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.418294 (E_RNA) where: Base-Base interactions energy: -444.049 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.003 local terms energy: -160.366947 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -50.123 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: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -606.977830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.977830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.599412 (E_RNA) where: Base-Base interactions energy: -448.351 where: short stacking energy: -173.063 Base-Backbone interact. energy: -0.002 local terms energy: -159.297664 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -565.887312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.887312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.362118 (E_RNA) where: Base-Base interactions energy: -412.312 where: short stacking energy: -154.530 Base-Backbone interact. energy: 0.372 local terms energy: -156.084936 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -547.952986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.952986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.739710 (E_RNA) where: Base-Base interactions energy: -408.131 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.205 local terms energy: -140.404066 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -535.739094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.739094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.488073 (E_RNA) where: Base-Base interactions energy: -405.313 where: short stacking energy: -148.064 Base-Backbone interact. energy: -1.440 local terms energy: -131.735179 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 2.749 (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: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -534.323221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.323221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.306517 (E_RNA) where: Base-Base interactions energy: -390.408 where: short stacking energy: -146.628 Base-Backbone interact. energy: 0.095 local terms energy: -146.993193 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 2.983 (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: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -486.753121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.753121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.917740 (E_RNA) where: Base-Base interactions energy: -364.753 where: short stacking energy: -138.793 Base-Backbone interact. energy: 2.975 local terms energy: -130.139762 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -33.485 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: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -498.593808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.593808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.537617 (E_RNA) where: Base-Base interactions energy: -370.264 where: short stacking energy: -135.038 Base-Backbone interact. energy: -0.299 local terms energy: -132.974664 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -508.183298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.183298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.337690 (E_RNA) where: Base-Base interactions energy: -375.579 where: short stacking energy: -137.413 Base-Backbone interact. energy: 2.016 local terms energy: -136.774637 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -610.846865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.846865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.890382 (E_RNA) where: Base-Base interactions energy: -451.797 where: short stacking energy: -174.036 Base-Backbone interact. energy: -0.122 local terms energy: -158.971828 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.136 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: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -619.700907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.700907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.935859 (E_RNA) where: Base-Base interactions energy: -457.045 where: short stacking energy: -175.387 Base-Backbone interact. energy: -0.122 local terms energy: -162.768899 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -50.845 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: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -601.514519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.514519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.796944 (E_RNA) where: Base-Base interactions energy: -444.866 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.001 local terms energy: -158.148459 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -559.955969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.955969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.653543 (E_RNA) where: Base-Base interactions energy: -423.715 where: short stacking energy: -159.461 Base-Backbone interact. energy: 3.217 local terms energy: -144.651734 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.496 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -553.992966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.992966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.522981 (E_RNA) where: Base-Base interactions energy: -415.046 where: short stacking energy: -155.543 Base-Backbone interact. energy: -0.158 local terms energy: -139.318296 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -552.817500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.817500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.781594 (E_RNA) where: Base-Base interactions energy: -400.337 where: short stacking energy: -138.538 Base-Backbone interact. energy: -0.293 local terms energy: -153.151392 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -42.271 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: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -546.517335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.517335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.331980 (E_RNA) where: Base-Base interactions energy: -419.014 where: short stacking energy: -154.570 Base-Backbone interact. energy: 0.423 local terms energy: -128.740862 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -494.623853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.623853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.593966 (E_RNA) where: Base-Base interactions energy: -362.741 where: short stacking energy: -140.727 Base-Backbone interact. energy: 3.590 local terms energy: -138.442948 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -35.116 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: 398 Temperature: 1.300000 Total energy: -493.771864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.771864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.885103 (E_RNA) where: Base-Base interactions energy: -376.163 where: short stacking energy: -146.218 Base-Backbone interact. energy: -0.341 local terms energy: -120.380205 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -492.936798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.936798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.165091 (E_RNA) where: Base-Base interactions energy: -378.355 where: short stacking energy: -141.014 Base-Backbone interact. energy: 0.738 local terms energy: -117.547437 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -12.118 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -38.953 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: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -614.020997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.020997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.547886 (E_RNA) where: Base-Base interactions energy: -453.919 where: short stacking energy: -174.922 Base-Backbone interact. energy: -0.000 local terms energy: -160.628240 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -599.474470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.474470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.616076 (E_RNA) where: Base-Base interactions energy: -450.040 where: short stacking energy: -179.041 Base-Backbone interact. energy: -0.006 local terms energy: -149.569590 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -600.355289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.355289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.761981 (E_RNA) where: Base-Base interactions energy: -430.949 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.001 local terms energy: -169.812812 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -50.398 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: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -557.524794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.524794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.060368 (E_RNA) where: Base-Base interactions energy: -420.791 where: short stacking energy: -152.881 Base-Backbone interact. energy: 2.006 local terms energy: -139.274894 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -38.058 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: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -543.664436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.664436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.665111 (E_RNA) where: Base-Base interactions energy: -402.463 where: short stacking energy: -148.928 Base-Backbone interact. energy: 0.455 local terms energy: -143.824089 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -532.110062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.110062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.544495 (E_RNA) where: Base-Base interactions energy: -398.379 where: short stacking energy: -139.696 Base-Backbone interact. energy: -0.758 local terms energy: -133.406776 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -37.415 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: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -547.991731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.991731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.327796 (E_RNA) where: Base-Base interactions energy: -411.256 where: short stacking energy: -152.581 Base-Backbone interact. energy: -1.282 local terms energy: -135.789567 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -37.871 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: 399 Temperature: 1.250000 Total energy: -501.936199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.936199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.798377 (E_RNA) where: Base-Base interactions energy: -384.757 where: short stacking energy: -143.765 Base-Backbone interact. energy: 0.382 local terms energy: -121.423626 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -482.890505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.890505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.827082 (E_RNA) where: Base-Base interactions energy: -350.988 where: short stacking energy: -125.081 Base-Backbone interact. energy: -0.073 local terms energy: -139.766430 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 7.937 (S_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: -483.547388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.547388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.051554 (E_RNA) where: Base-Base interactions energy: -366.552 where: short stacking energy: -135.912 Base-Backbone interact. energy: -0.587 local terms energy: -121.912257 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -609.548544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.548544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.609238 (E_RNA) where: Base-Base interactions energy: -444.301 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.122 local terms energy: -165.185937 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -49.000 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: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -598.849613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.849613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060224 (E_RNA) where: Base-Base interactions energy: -437.444 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.219 local terms energy: -161.521110 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -568.201553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.201553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.462506 (E_RNA) where: Base-Base interactions energy: -422.311 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.445 local terms energy: -145.706291 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -38.304 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: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -588.261251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.261251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.637548 (E_RNA) where: Base-Base interactions energy: -429.872 where: short stacking energy: -164.019 Base-Backbone interact. energy: 0.167 local terms energy: -158.932572 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -48.903 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: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -560.881493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.881493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.491980 (E_RNA) where: Base-Base interactions energy: -412.162 where: short stacking energy: -145.834 Base-Backbone interact. energy: -0.660 local terms energy: -148.669578 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -40.863 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: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -514.429546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.429546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.779615 (E_RNA) where: Base-Base interactions energy: -374.732 where: short stacking energy: -139.641 Base-Backbone interact. energy: -1.318 local terms energy: -141.729768 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 3.350 (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: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -536.158657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.158657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.180154 (E_RNA) where: Base-Base interactions energy: -400.457 where: short stacking energy: -151.726 Base-Backbone interact. energy: 4.614 local terms energy: -142.336477 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 2.021 (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: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -526.346685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.346685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.055640 (E_RNA) where: Base-Base interactions energy: -399.468 where: short stacking energy: -145.891 Base-Backbone interact. energy: 3.721 local terms energy: -131.308798 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -490.814024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.814024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.077229 (E_RNA) where: Base-Base interactions energy: -373.542 where: short stacking energy: -144.417 Base-Backbone interact. energy: 2.824 local terms energy: -123.359414 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -35.796 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: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -465.890836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.890836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.948591 (E_RNA) where: Base-Base interactions energy: -354.138 where: short stacking energy: -124.187 Base-Backbone interact. energy: 0.891 local terms energy: -114.701387 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: 2.058 (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: 401 Temperature: 0.900000 Total energy: -617.638441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.638441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.792730 (E_RNA) where: Base-Base interactions energy: -445.133 where: short stacking energy: -172.374 Base-Backbone interact. energy: -0.001 local terms energy: -172.658677 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -608.956635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.956635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.480001 (E_RNA) where: Base-Base interactions energy: -444.856 where: short stacking energy: -171.668 Base-Backbone interact. energy: -0.000 local terms energy: -164.623561 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -579.976936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.976936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.539961 (E_RNA) where: Base-Base interactions energy: -429.765 where: short stacking energy: -154.604 Base-Backbone interact. energy: 1.631 local terms energy: -152.406005 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -40.002 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: 401 Temperature: 1.050000 Total energy: -598.054188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.054188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.336505 (E_RNA) where: Base-Base interactions energy: -435.959 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.001 local terms energy: -162.949019 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -549.422178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.422178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.104966 (E_RNA) where: Base-Base interactions energy: -412.309 where: short stacking energy: -155.774 Base-Backbone interact. energy: 2.272 local terms energy: -140.067913 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -541.110609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.110609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.613262 (E_RNA) where: Base-Base interactions energy: -402.172 where: short stacking energy: -146.151 Base-Backbone interact. energy: -0.169 local terms energy: -140.272198 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -529.079105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.079105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.908398 (E_RNA) where: Base-Base interactions energy: -396.146 where: short stacking energy: -145.892 Base-Backbone interact. energy: 0.163 local terms energy: -134.458966 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -498.883732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.883732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.862239 (E_RNA) where: Base-Base interactions energy: -366.172 where: short stacking energy: -134.773 Base-Backbone interact. energy: 4.040 local terms energy: -138.730120 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -509.477871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.477871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.056311 (E_RNA) where: Base-Base interactions energy: -375.688 where: short stacking energy: -130.669 Base-Backbone interact. energy: -0.105 local terms energy: -135.263337 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -481.983482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.983482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.683343 (E_RNA) where: Base-Base interactions energy: -358.836 where: short stacking energy: -134.885 Base-Backbone interact. energy: 0.273 local terms energy: -129.120412 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -609.743312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.743312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.056778 (E_RNA) where: Base-Base interactions energy: -440.788 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.001 local terms energy: -169.274757 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -606.414220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.414220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.696524 (E_RNA) where: Base-Base interactions energy: -449.075 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.024 local terms energy: -157.598114 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.795 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: 402 Temperature: 1.000000 Total energy: -591.229466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.229466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.404534 (E_RNA) where: Base-Base interactions energy: -439.467 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.413 local terms energy: -151.524262 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -563.886693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.886693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.812459 (E_RNA) where: Base-Base interactions energy: -418.917 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.264 local terms energy: -145.631344 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -37.209 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: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -557.237983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.237983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.934582 (E_RNA) where: Base-Base interactions energy: -417.368 where: short stacking energy: -152.866 Base-Backbone interact. energy: -1.397 local terms energy: -139.169903 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -537.136428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.136428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.887114 (E_RNA) where: Base-Base interactions energy: -400.879 where: short stacking energy: -145.269 Base-Backbone interact. energy: 5.853 local terms energy: -143.861076 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -524.688838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.688838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.272183 (E_RNA) where: Base-Base interactions energy: -397.241 where: short stacking energy: -143.659 Base-Backbone interact. energy: 0.707 local terms energy: -128.738598 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -526.869742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.869742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.390149 (E_RNA) where: Base-Base interactions energy: -401.179 where: short stacking energy: -149.977 Base-Backbone interact. energy: -0.870 local terms energy: -126.886456 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -477.108442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.108442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.624966 (E_RNA) where: Base-Base interactions energy: -362.352 where: short stacking energy: -134.859 Base-Backbone interact. energy: 0.150 local terms energy: -118.422972 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -516.228451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.228451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.550253 (E_RNA) where: Base-Base interactions energy: -388.874 where: short stacking energy: -137.129 Base-Backbone interact. energy: -0.020 local terms energy: -127.790124 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -620.794967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.794967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.066927 (E_RNA) where: Base-Base interactions energy: -453.601 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.000 local terms energy: -167.753519 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -604.514425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.514425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.799785 (E_RNA) where: Base-Base interactions energy: -438.203 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.043 local terms energy: -166.553520 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -606.559523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.559523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.831916 (E_RNA) where: Base-Base interactions energy: -450.420 where: short stacking energy: -174.141 Base-Backbone interact. energy: -0.002 local terms energy: -156.409491 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -47.824 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: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -575.699780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.699780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.057176 (E_RNA) where: Base-Base interactions energy: -428.977 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.064 local terms energy: -147.016058 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -39.330 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: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -549.200454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.200454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.882738 (E_RNA) where: Base-Base interactions energy: -408.683 where: short stacking energy: -151.144 Base-Backbone interact. energy: 0.851 local terms energy: -142.051050 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -36.710 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: 403 Temperature: 1.150000 Total energy: -530.098655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.098655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.793906 (E_RNA) where: Base-Base interactions energy: -396.368 where: short stacking energy: -147.389 Base-Backbone interact. energy: -0.360 local terms energy: -136.065661 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -36.441 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: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -536.167251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.167251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.623425 (E_RNA) where: Base-Base interactions energy: -411.796 where: short stacking energy: -154.310 Base-Backbone interact. energy: 1.071 local terms energy: -126.898351 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -517.183238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.183238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.754112 (E_RNA) where: Base-Base interactions energy: -396.524 where: short stacking energy: -150.124 Base-Backbone interact. energy: 1.305 local terms energy: -123.986754 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -508.915476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.915476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.568983 (E_RNA) where: Base-Base interactions energy: -383.260 where: short stacking energy: -139.048 Base-Backbone interact. energy: 3.726 local terms energy: -132.035160 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -34.742 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: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -513.287214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.287214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.605771 (E_RNA) where: Base-Base interactions energy: -386.154 where: short stacking energy: -139.362 Base-Backbone interact. energy: 2.020 local terms energy: -129.472427 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -38.006 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: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -613.229996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.229996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.361744 (E_RNA) where: Base-Base interactions energy: -445.806 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.289 local terms energy: -167.266696 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -599.258571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.258571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.553109 (E_RNA) where: Base-Base interactions energy: -435.183 where: short stacking energy: -171.726 Base-Backbone interact. energy: -0.002 local terms energy: -164.368267 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -590.544791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.544791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.165553 (E_RNA) where: Base-Base interactions energy: -436.593 where: short stacking energy: -163.523 Base-Backbone interact. energy: 0.198 local terms energy: -154.771059 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -570.004973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.004973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.451545 (E_RNA) where: Base-Base interactions energy: -423.823 where: short stacking energy: -159.363 Base-Backbone interact. energy: 2.251 local terms energy: -148.879274 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -531.686007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.686007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.738756 (E_RNA) where: Base-Base interactions energy: -407.429 where: short stacking energy: -143.537 Base-Backbone interact. energy: -0.081 local terms energy: -125.228684 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -539.447424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.447424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.703326 (E_RNA) where: Base-Base interactions energy: -400.291 where: short stacking energy: -143.364 Base-Backbone interact. energy: -0.037 local terms energy: -139.375343 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -535.224899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.224899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.814363 (E_RNA) where: Base-Base interactions energy: -392.673 where: short stacking energy: -148.929 Base-Backbone interact. energy: 0.119 local terms energy: -145.267720 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -533.889447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.889447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.539935 (E_RNA) where: Base-Base interactions energy: -400.202 where: short stacking energy: -145.183 Base-Backbone interact. energy: -0.008 local terms energy: -135.329756 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -519.837891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.837891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.206503 (E_RNA) where: Base-Base interactions energy: -390.120 where: short stacking energy: -143.721 Base-Backbone interact. energy: -0.312 local terms energy: -130.774619 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -481.087691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.087691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.993346 (E_RNA) where: Base-Base interactions energy: -352.733 where: short stacking energy: -128.197 Base-Backbone interact. energy: 0.029 local terms energy: -131.289395 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -613.242282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.242282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.457511 (E_RNA) where: Base-Base interactions energy: -445.292 where: short stacking energy: -168.353 Base-Backbone interact. energy: 0.936 local terms energy: -169.100948 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -48.995 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: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -596.525154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.525154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.980767 (E_RNA) where: Base-Base interactions energy: -436.266 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.149 local terms energy: -160.565864 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -46.843 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: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -597.004077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.004077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.194333 (E_RNA) where: Base-Base interactions energy: -437.563 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.000 local terms energy: -160.033892 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -568.143332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.143332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.337836 (E_RNA) where: Base-Base interactions energy: -430.795 where: short stacking energy: -155.703 Base-Backbone interact. energy: 1.111 local terms energy: -138.652955 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -41.853 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: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -525.279532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.279532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.278498 (E_RNA) where: Base-Base interactions energy: -400.682 where: short stacking energy: -142.185 Base-Backbone interact. energy: 0.696 local terms energy: -126.292162 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -35.773 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: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -541.113062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.113062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.505282 (E_RNA) where: Base-Base interactions energy: -404.785 where: short stacking energy: -151.907 Base-Backbone interact. energy: -1.496 local terms energy: -136.547726 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -524.078807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.078807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.343807 (E_RNA) where: Base-Base interactions energy: -402.375 where: short stacking energy: -149.386 Base-Backbone interact. energy: 1.830 local terms energy: -127.798828 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -527.091446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.091446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.814365 (E_RNA) where: Base-Base interactions energy: -406.771 where: short stacking energy: -152.325 Base-Backbone interact. energy: 0.319 local terms energy: -124.385906 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -525.820512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.820512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.644186 (E_RNA) where: Base-Base interactions energy: -400.964 where: short stacking energy: -145.489 Base-Backbone interact. energy: -0.237 local terms energy: -125.442972 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -485.226529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.226529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.990787 (E_RNA) where: Base-Base interactions energy: -376.130 where: short stacking energy: -142.552 Base-Backbone interact. energy: -0.130 local terms energy: -110.730617 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -613.170919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.170919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.241984 (E_RNA) where: Base-Base interactions energy: -445.916 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.003 local terms energy: -167.323112 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -603.615230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.615230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.740569 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -171.921 Base-Backbone interact. energy: -0.007 local terms energy: -162.688233 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -602.347584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.347584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.592806 (E_RNA) where: Base-Base interactions energy: -442.007 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.316 local terms energy: -160.269619 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -48.158 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: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -579.589245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.589245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.736159 (E_RNA) where: Base-Base interactions energy: -433.972 where: short stacking energy: -159.884 Base-Backbone interact. energy: 0.995 local terms energy: -146.758959 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -551.981443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.981443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.446550 (E_RNA) where: Base-Base interactions energy: -412.831 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.249 local terms energy: -139.839992 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -526.728427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.728427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.089327 (E_RNA) where: Base-Base interactions energy: -393.401 where: short stacking energy: -141.984 Base-Backbone interact. energy: 4.693 local terms energy: -139.381447 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -35.845 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: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -539.557040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.557040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.086518 (E_RNA) where: Base-Base interactions energy: -402.274 where: short stacking energy: -146.203 Base-Backbone interact. energy: -0.083 local terms energy: -137.729554 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -520.838836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.838836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.124808 (E_RNA) where: Base-Base interactions energy: -393.403 where: short stacking energy: -143.571 Base-Backbone interact. energy: -1.462 local terms energy: -128.425382 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -526.788477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.788477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.214236 (E_RNA) where: Base-Base interactions energy: -399.604 where: short stacking energy: -146.040 Base-Backbone interact. energy: -1.149 local terms energy: -126.460779 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -504.644253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.644253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.615527 (E_RNA) where: Base-Base interactions energy: -376.038 where: short stacking energy: -139.319 Base-Backbone interact. energy: 2.486 local terms energy: -132.064129 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -39.046 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: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -615.104083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.104083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.473098 (E_RNA) where: Base-Base interactions energy: -450.003 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.007 local terms energy: -165.462749 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -597.830706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.830706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.341682 (E_RNA) where: Base-Base interactions energy: -439.290 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.004 local terms energy: -159.048351 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -51.933 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: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -604.251989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.251989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.753176 (E_RNA) where: Base-Base interactions energy: -449.226 where: short stacking energy: -174.517 Base-Backbone interact. energy: -0.755 local terms energy: -154.868657 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -555.927823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.927823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.237718 (E_RNA) where: Base-Base interactions energy: -418.974 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.589 local terms energy: -136.674511 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -549.374650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.374650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.703123 (E_RNA) where: Base-Base interactions energy: -414.063 where: short stacking energy: -147.083 Base-Backbone interact. energy: -0.624 local terms energy: -135.015883 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -544.483437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.483437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.936096 (E_RNA) where: Base-Base interactions energy: -407.218 where: short stacking energy: -148.437 Base-Backbone interact. energy: -0.355 local terms energy: -137.362589 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -531.270976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.270976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.686380 (E_RNA) where: Base-Base interactions energy: -393.650 where: short stacking energy: -147.176 Base-Backbone interact. energy: -0.830 local terms energy: -140.205783 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -526.252139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.252139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.503829 (E_RNA) where: Base-Base interactions energy: -406.799 where: short stacking energy: -149.840 Base-Backbone interact. energy: 1.051 local terms energy: -123.780262 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -531.955011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.955011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.164491 (E_RNA) where: Base-Base interactions energy: -404.327 where: short stacking energy: -146.348 Base-Backbone interact. energy: -0.028 local terms energy: -128.808877 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -511.150967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.150967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.411671 (E_RNA) where: Base-Base interactions energy: -380.422 where: short stacking energy: -138.125 Base-Backbone interact. energy: 2.273 local terms energy: -134.263031 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -41.373 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: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -608.930337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.930337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.404284 (E_RNA) where: Base-Base interactions energy: -444.740 where: short stacking energy: -169.790 Base-Backbone interact. energy: 0.634 local terms energy: -165.298694 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.323 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: 408 Temperature: 0.950000 Total energy: -610.978416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.978416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.179404 (E_RNA) where: Base-Base interactions energy: -446.023 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.001 local terms energy: -165.155791 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -50.488 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: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -602.707832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.707832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.120795 (E_RNA) where: Base-Base interactions energy: -443.202 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.001 local terms energy: -163.175594 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -554.527845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.527845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.898349 (E_RNA) where: Base-Base interactions energy: -415.768 where: short stacking energy: -157.976 Base-Backbone interact. energy: 1.369 local terms energy: -140.499189 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -41.094 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: 408 Temperature: 1.100000 Total energy: -561.106606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.106606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.725353 (E_RNA) where: Base-Base interactions energy: -423.184 where: short stacking energy: -152.276 Base-Backbone interact. energy: -0.913 local terms energy: -137.628510 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -544.303225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.303225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.982274 (E_RNA) where: Base-Base interactions energy: -405.019 where: short stacking energy: -148.928 Base-Backbone interact. energy: -1.435 local terms energy: -140.528268 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -530.382028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.382028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.349788 (E_RNA) where: Base-Base interactions energy: -394.848 where: short stacking energy: -145.812 Base-Backbone interact. energy: 0.068 local terms energy: -138.569952 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -523.378141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.378141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.061111 (E_RNA) where: Base-Base interactions energy: -382.617 where: short stacking energy: -135.487 Base-Backbone interact. energy: -0.266 local terms energy: -141.177990 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -43.054 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: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -531.671387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.671387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.293351 (E_RNA) where: Base-Base interactions energy: -412.522 where: short stacking energy: -144.780 Base-Backbone interact. energy: 2.752 local terms energy: -122.523495 where: bonds (distance) C4'-P energy: -8.700 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -40.671 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: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -526.932960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.932960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.753051 (E_RNA) where: Base-Base interactions energy: -390.652 where: short stacking energy: -136.791 Base-Backbone interact. energy: 1.252 local terms energy: -138.353453 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -40.106 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: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -602.769847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.769847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.076504 (E_RNA) where: Base-Base interactions energy: -443.587 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.283 local terms energy: -159.205825 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -606.913573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.913573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.146772 (E_RNA) where: Base-Base interactions energy: -434.398 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.176 local terms energy: -174.753370 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -601.776016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.776016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.009713 (E_RNA) where: Base-Base interactions energy: -444.954 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.001 local terms energy: -157.054579 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -50.345 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: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -564.401079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.401079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.894135 (E_RNA) where: Base-Base interactions energy: -406.703 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.091 local terms energy: -159.273349 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -555.197030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.197030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.384843 (E_RNA) where: Base-Base interactions energy: -430.146 where: short stacking energy: -159.194 Base-Backbone interact. energy: 1.249 local terms energy: -126.487362 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -523.271228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.271228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.789614 (E_RNA) where: Base-Base interactions energy: -403.772 where: short stacking energy: -148.389 Base-Backbone interact. energy: -0.381 local terms energy: -120.636415 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -551.571668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.571668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.726467 (E_RNA) where: Base-Base interactions energy: -407.942 where: short stacking energy: -153.386 Base-Backbone interact. energy: 0.256 local terms energy: -145.040726 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -41.823 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: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -534.982169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.982169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.121662 (E_RNA) where: Base-Base interactions energy: -391.296 where: short stacking energy: -133.475 Base-Backbone interact. energy: -2.276 local terms energy: -142.549837 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -516.280935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.280935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.252531 (E_RNA) where: Base-Base interactions energy: -381.987 where: short stacking energy: -139.212 Base-Backbone interact. energy: -0.110 local terms energy: -135.155557 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -527.072787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.072787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.013893 (E_RNA) where: Base-Base interactions energy: -395.320 where: short stacking energy: -150.476 Base-Backbone interact. energy: -1.188 local terms energy: -132.506203 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -43.521 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: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -618.923103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.923103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.120947 (E_RNA) where: Base-Base interactions energy: -457.652 where: short stacking energy: -173.649 Base-Backbone interact. energy: -0.001 local terms energy: -163.000325 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -605.582413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.582413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.680602 (E_RNA) where: Base-Base interactions energy: -440.113 where: short stacking energy: -164.690 Base-Backbone interact. energy: -0.003 local terms energy: -165.564586 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -48.824 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: 410 Temperature: 1.000000 Total energy: -594.586790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.586790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.890431 (E_RNA) where: Base-Base interactions energy: -437.920 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.001 local terms energy: -156.970343 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.030 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: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -556.577879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.577879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.492586 (E_RNA) where: Base-Base interactions energy: -407.202 where: short stacking energy: -149.530 Base-Backbone interact. energy: -0.469 local terms energy: -149.821803 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -38.908 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: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -553.104967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.104967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.637909 (E_RNA) where: Base-Base interactions energy: -412.134 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.759 local terms energy: -140.744640 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -38.519 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: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -537.849211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.849211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.403247 (E_RNA) where: Base-Base interactions energy: -396.698 where: short stacking energy: -150.387 Base-Backbone interact. energy: -0.371 local terms energy: -144.334111 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -540.913996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.913996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.757094 (E_RNA) where: Base-Base interactions energy: -401.775 where: short stacking energy: -151.590 Base-Backbone interact. energy: 1.026 local terms energy: -142.008021 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -521.924603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.924603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.494685 (E_RNA) where: Base-Base interactions energy: -385.268 where: short stacking energy: -143.076 Base-Backbone interact. energy: -0.928 local terms energy: -137.298696 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -520.652968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.652968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.620524 (E_RNA) where: Base-Base interactions energy: -388.920 where: short stacking energy: -141.202 Base-Backbone interact. energy: 0.774 local terms energy: -137.474296 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -482.844782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.844782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.630070 (E_RNA) where: Base-Base interactions energy: -363.736 where: short stacking energy: -138.622 Base-Backbone interact. energy: 1.187 local terms energy: -123.040660 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.960 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -613.339712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.339712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.630689 (E_RNA) where: Base-Base interactions energy: -448.803 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.002 local terms energy: -166.615999 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -52.988 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -610.663534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.663534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.980977 (E_RNA) where: Base-Base interactions energy: -445.218 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.295 local terms energy: -165.718117 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -602.873349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.873349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.442068 (E_RNA) where: Base-Base interactions energy: -441.843 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.004 local terms energy: -161.594402 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -561.446666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.446666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.164576 (E_RNA) where: Base-Base interactions energy: -423.915 where: short stacking energy: -160.712 Base-Backbone interact. energy: 0.314 local terms energy: -138.563888 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -556.028054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.028054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.625642 (E_RNA) where: Base-Base interactions energy: -423.719 where: short stacking energy: -156.951 Base-Backbone interact. energy: -1.023 local terms energy: -136.016629 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -536.952271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.952271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.082481 (E_RNA) where: Base-Base interactions energy: -399.431 where: short stacking energy: -143.331 Base-Backbone interact. energy: 0.193 local terms energy: -138.844239 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -515.238671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.238671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.529210 (E_RNA) where: Base-Base interactions energy: -382.400 where: short stacking energy: -132.680 Base-Backbone interact. energy: 1.239 local terms energy: -135.368155 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -527.902519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.902519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.720412 (E_RNA) where: Base-Base interactions energy: -387.409 where: short stacking energy: -134.729 Base-Backbone interact. energy: -0.461 local terms energy: -140.850382 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -516.013537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.013537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.364636 (E_RNA) where: Base-Base interactions energy: -391.943 where: short stacking energy: -146.998 Base-Backbone interact. energy: -0.112 local terms energy: -125.309344 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -506.193988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.193988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.279765 (E_RNA) where: Base-Base interactions energy: -380.109 where: short stacking energy: -139.031 Base-Backbone interact. energy: -0.000 local terms energy: -127.170575 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -612.391580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.391580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.586958 (E_RNA) where: Base-Base interactions energy: -448.744 where: short stacking energy: -171.725 Base-Backbone interact. energy: -0.158 local terms energy: -164.595626 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -607.019064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.019064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.132680 (E_RNA) where: Base-Base interactions energy: -433.601 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.002 local terms energy: -173.529515 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -581.999106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.999106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.191985 (E_RNA) where: Base-Base interactions energy: -439.702 where: short stacking energy: -165.159 Base-Backbone interact. energy: -1.280 local terms energy: -141.209479 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -595.619389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.619389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.935333 (E_RNA) where: Base-Base interactions energy: -438.625 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.041 local terms energy: -158.323686 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -548.014186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.014186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.528447 (E_RNA) where: Base-Base interactions energy: -414.093 where: short stacking energy: -153.206 Base-Backbone interact. energy: -1.810 local terms energy: -133.625357 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -546.306460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.306460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.616975 (E_RNA) where: Base-Base interactions energy: -402.549 where: short stacking energy: -149.455 Base-Backbone interact. energy: 2.523 local terms energy: -146.591059 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -549.636836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.636836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.262462 (E_RNA) where: Base-Base interactions energy: -417.531 where: short stacking energy: -151.977 Base-Backbone interact. energy: 4.760 local terms energy: -137.491095 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -39.708 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: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -513.633414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.633414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.613793 (E_RNA) where: Base-Base interactions energy: -375.348 where: short stacking energy: -136.985 Base-Backbone interact. energy: -0.156 local terms energy: -140.109442 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -501.403777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.403777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.717768 (E_RNA) where: Base-Base interactions energy: -368.390 where: short stacking energy: -139.272 Base-Backbone interact. energy: 0.548 local terms energy: -135.875991 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -37.658 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: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -511.371726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.371726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.212949 (E_RNA) where: Base-Base interactions energy: -376.620 where: short stacking energy: -138.982 Base-Backbone interact. energy: -1.080 local terms energy: -134.513697 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -35.732 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: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -611.139118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.139118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.408488 (E_RNA) where: Base-Base interactions energy: -440.600 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.158 local terms energy: -172.944394 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -604.382802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.382802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.988858 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.001 local terms energy: -167.121151 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -571.986681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.986681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.324702 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -153.639 Base-Backbone interact. energy: 0.408 local terms energy: -147.175207 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -596.151929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.151929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.505792 (E_RNA) where: Base-Base interactions energy: -445.308 where: short stacking energy: -167.107 Base-Backbone interact. energy: -0.011 local terms energy: -151.186891 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -49.194 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: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -553.866699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.866699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.153782 (E_RNA) where: Base-Base interactions energy: -413.106 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.897 local terms energy: -140.150322 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -39.683 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: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -557.574988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.574988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.168651 (E_RNA) where: Base-Base interactions energy: -416.958 where: short stacking energy: -152.306 Base-Backbone interact. energy: 0.571 local terms energy: -141.781059 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -534.564958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.564958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.556942 (E_RNA) where: Base-Base interactions energy: -393.738 where: short stacking energy: -149.502 Base-Backbone interact. energy: -2.488 local terms energy: -140.331344 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -512.567185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.567185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.399059 (E_RNA) where: Base-Base interactions energy: -397.703 where: short stacking energy: -149.157 Base-Backbone interact. energy: 4.670 local terms energy: -124.365839 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -496.994863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.994863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.788278 (E_RNA) where: Base-Base interactions energy: -368.736 where: short stacking energy: -137.857 Base-Backbone interact. energy: -0.142 local terms energy: -131.910828 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -504.504861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.504861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.099963 (E_RNA) where: Base-Base interactions energy: -376.780 where: short stacking energy: -146.061 Base-Backbone interact. energy: -0.501 local terms energy: -131.819032 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 4.595 (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: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -613.273430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.273430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.481246 (E_RNA) where: Base-Base interactions energy: -437.643 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.048 local terms energy: -176.880279 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -601.882348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.882348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.085536 (E_RNA) where: Base-Base interactions energy: -434.426 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.001 local terms energy: -167.658029 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -602.267215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.267215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.341104 (E_RNA) where: Base-Base interactions energy: -441.242 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.001 local terms energy: -161.163012 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.074 (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: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -568.216408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.216408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.332222 (E_RNA) where: Base-Base interactions energy: -424.041 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.561 local terms energy: -143.729878 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -41.035 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: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -564.478843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.478843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.838216 (E_RNA) where: Base-Base interactions energy: -429.900 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.199 local terms energy: -134.739955 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -544.210869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.210869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.549704 (E_RNA) where: Base-Base interactions energy: -412.279 where: short stacking energy: -142.982 Base-Backbone interact. energy: -0.640 local terms energy: -132.140014 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -550.612278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.612278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.839583 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -147.630 Base-Backbone interact. energy: 0.848 local terms energy: -143.402699 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -517.622374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.622374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.868402 (E_RNA) where: Base-Base interactions energy: -390.106 where: short stacking energy: -153.185 Base-Backbone interact. energy: 0.944 local terms energy: -133.706918 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -500.174748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.174748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.379829 (E_RNA) where: Base-Base interactions energy: -381.888 where: short stacking energy: -141.549 Base-Backbone interact. energy: -0.332 local terms energy: -120.159032 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -500.468775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.468775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.451930 (E_RNA) where: Base-Base interactions energy: -365.312 where: short stacking energy: -130.699 Base-Backbone interact. energy: -2.279 local terms energy: -133.860218 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -38.996 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: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -614.541224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.541224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.686824 (E_RNA) where: Base-Base interactions energy: -448.307 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.009 local terms energy: -166.718201 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -612.604503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.604503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.742625 (E_RNA) where: Base-Base interactions energy: -446.485 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.001 local terms energy: -166.256470 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -602.404102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.404102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.937687 (E_RNA) where: Base-Base interactions energy: -443.670 where: short stacking energy: -171.957 Base-Backbone interact. energy: -0.002 local terms energy: -159.265714 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -569.400126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.400126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.664546 (E_RNA) where: Base-Base interactions energy: -421.135 where: short stacking energy: -153.972 Base-Backbone interact. energy: -0.766 local terms energy: -147.763819 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -41.646 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: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -556.192550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.192550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.760281 (E_RNA) where: Base-Base interactions energy: -407.649 where: short stacking energy: -152.856 Base-Backbone interact. energy: 0.372 local terms energy: -149.483475 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -529.965879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.965879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.166777 (E_RNA) where: Base-Base interactions energy: -398.089 where: short stacking energy: -148.146 Base-Backbone interact. energy: 3.256 local terms energy: -137.333672 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 2.201 (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: 415 Temperature: 1.200000 Total energy: -533.889345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.889345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.087285 (E_RNA) where: Base-Base interactions energy: -404.656 where: short stacking energy: -146.402 Base-Backbone interact. energy: 0.415 local terms energy: -129.846599 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -39.639 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: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -501.056828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.056828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.967644 (E_RNA) where: Base-Base interactions energy: -375.305 where: short stacking energy: -140.679 Base-Backbone interact. energy: -0.733 local terms energy: -132.929759 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 7.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -504.734458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.734458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.900446 (E_RNA) where: Base-Base interactions energy: -366.712 where: short stacking energy: -136.400 Base-Backbone interact. energy: 0.927 local terms energy: -143.115879 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -494.214102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.214102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.779314 (E_RNA) where: Base-Base interactions energy: -375.370 where: short stacking energy: -135.791 Base-Backbone interact. energy: -0.832 local terms energy: -120.577084 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -618.441849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.441849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.658153 (E_RNA) where: Base-Base interactions energy: -457.501 where: short stacking energy: -173.861 Base-Backbone interact. energy: -0.207 local terms energy: -160.950292 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -49.158 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: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -605.728438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.728438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.844713 (E_RNA) where: Base-Base interactions energy: -436.640 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.017 local terms energy: -170.646914 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -581.212967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.212967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.513469 (E_RNA) where: Base-Base interactions energy: -429.339 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.453 local terms energy: -151.721332 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -599.635790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.635790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.943657 (E_RNA) where: Base-Base interactions energy: -441.749 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.619 local terms energy: -157.575435 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -561.239358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.239358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.597470 (E_RNA) where: Base-Base interactions energy: -410.932 where: short stacking energy: -150.329 Base-Backbone interact. energy: -0.111 local terms energy: -150.554795 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -543.330577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.330577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.726278 (E_RNA) where: Base-Base interactions energy: -417.743 where: short stacking energy: -152.028 Base-Backbone interact. energy: -0.776 local terms energy: -125.207029 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -515.850149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.850149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.544438 (E_RNA) where: Base-Base interactions energy: -387.616 where: short stacking energy: -150.883 Base-Backbone interact. energy: 0.186 local terms energy: -135.114921 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 6.694 (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: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -502.717906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.717906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.322588 (E_RNA) where: Base-Base interactions energy: -372.606 where: short stacking energy: -144.860 Base-Backbone interact. energy: -1.927 local terms energy: -130.789268 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -35.567 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: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -491.954145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.954145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.210517 (E_RNA) where: Base-Base interactions energy: -373.622 where: short stacking energy: -138.195 Base-Backbone interact. energy: -0.588 local terms energy: -121.000729 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 3.256 (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: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -520.753784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.753784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.716457 (E_RNA) where: Base-Base interactions energy: -401.307 where: short stacking energy: -146.973 Base-Backbone interact. energy: 0.581 local terms energy: -120.989812 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -617.363906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.363906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.529067 (E_RNA) where: Base-Base interactions energy: -451.838 where: short stacking energy: -171.796 Base-Backbone interact. energy: -0.001 local terms energy: -165.690770 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -51.610 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: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -605.434675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.434675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.615756 (E_RNA) where: Base-Base interactions energy: -445.666 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.131 local terms energy: -159.824380 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -574.794301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.794301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.059715 (E_RNA) where: Base-Base interactions energy: -421.399 where: short stacking energy: -158.287 Base-Backbone interact. energy: -1.576 local terms energy: -153.085397 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -37.355 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: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -557.166525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.166525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.578715 (E_RNA) where: Base-Base interactions energy: -413.705 where: short stacking energy: -146.422 Base-Backbone interact. energy: -1.443 local terms energy: -142.430134 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -39.438 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: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -578.641176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.641176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.008265 (E_RNA) where: Base-Base interactions energy: -435.418 where: short stacking energy: -161.134 Base-Backbone interact. energy: -0.217 local terms energy: -143.373661 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -45.376 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: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -528.446187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.446187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.045746 (E_RNA) where: Base-Base interactions energy: -391.315 where: short stacking energy: -146.089 Base-Backbone interact. energy: 1.558 local terms energy: -140.288595 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 1.600 (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: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -521.959752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.959752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.699430 (E_RNA) where: Base-Base interactions energy: -404.837 where: short stacking energy: -146.661 Base-Backbone interact. energy: 4.652 local terms energy: -122.514065 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -39.276 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: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -505.196667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.196667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.368724 (E_RNA) where: Base-Base interactions energy: -367.645 where: short stacking energy: -131.162 Base-Backbone interact. energy: -0.187 local terms energy: -139.536886 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -487.309000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.309000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.625707 (E_RNA) where: Base-Base interactions energy: -368.800 where: short stacking energy: -140.010 Base-Backbone interact. energy: -1.031 local terms energy: -121.794527 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 4.317 (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: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -502.923606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.923606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.727543 (E_RNA) where: Base-Base interactions energy: -374.214 where: short stacking energy: -141.177 Base-Backbone interact. energy: -0.958 local terms energy: -128.556131 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -615.933722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.933722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.332224 (E_RNA) where: Base-Base interactions energy: -449.736 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.001 local terms energy: -166.595540 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -599.689219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.689219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.803238 (E_RNA) where: Base-Base interactions energy: -439.691 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.004 local terms energy: -160.108648 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -577.228646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.228646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.451155 (E_RNA) where: Base-Base interactions energy: -425.269 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.125 local terms energy: -152.057184 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -578.391643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.391643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.587314 (E_RNA) where: Base-Base interactions energy: -427.403 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.182 local terms energy: -152.002750 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -40.293 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: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -579.857873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.857873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.867278 (E_RNA) where: Base-Base interactions energy: -426.080 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.635 local terms energy: -153.152285 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -535.501425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.501425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.948467 (E_RNA) where: Base-Base interactions energy: -406.332 where: short stacking energy: -148.795 Base-Backbone interact. energy: 0.088 local terms energy: -131.704227 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -517.973653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.973653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.682303 (E_RNA) where: Base-Base interactions energy: -381.845 where: short stacking energy: -143.410 Base-Backbone interact. energy: 1.046 local terms energy: -138.883641 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 1.709 (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: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -526.820328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.820328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.029317 (E_RNA) where: Base-Base interactions energy: -393.376 where: short stacking energy: -144.906 Base-Backbone interact. energy: -0.127 local terms energy: -136.525754 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -39.555 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: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -520.509088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.509088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.407797 (E_RNA) where: Base-Base interactions energy: -382.653 where: short stacking energy: -139.205 Base-Backbone interact. energy: 0.992 local terms energy: -140.746750 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 1.899 (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: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -484.212643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.212643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.695303 (E_RNA) where: Base-Base interactions energy: -356.372 where: short stacking energy: -127.164 Base-Backbone interact. energy: 1.933 local terms energy: -134.256118 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -616.357269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.357269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.550847 (E_RNA) where: Base-Base interactions energy: -443.562 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.000 local terms energy: -173.900045 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -615.540085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.540085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.793466 (E_RNA) where: Base-Base interactions energy: -446.951 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.001 local terms energy: -168.840723 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -578.790776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.790776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.238800 (E_RNA) where: Base-Base interactions energy: -425.701 where: short stacking energy: -155.979 Base-Backbone interact. energy: 1.010 local terms energy: -154.548419 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -40.915 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: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -594.477932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.477932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.717868 (E_RNA) where: Base-Base interactions energy: -439.522 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.001 local terms energy: -155.518464 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -559.076253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.076253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.340330 (E_RNA) where: Base-Base interactions energy: -421.024 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.699 local terms energy: -137.617516 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -534.860519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.860519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.567055 (E_RNA) where: Base-Base interactions energy: -412.172 where: short stacking energy: -150.109 Base-Backbone interact. energy: 2.790 local terms energy: -126.185625 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -37.697 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: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -537.363557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.363557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.822995 (E_RNA) where: Base-Base interactions energy: -395.981 where: short stacking energy: -137.267 Base-Backbone interact. energy: -0.484 local terms energy: -142.357945 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -529.889296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.889296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.393030 (E_RNA) where: Base-Base interactions energy: -395.018 where: short stacking energy: -147.387 Base-Backbone interact. energy: -0.942 local terms energy: -134.432369 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -532.748795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.748795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.292247 (E_RNA) where: Base-Base interactions energy: -394.918 where: short stacking energy: -146.630 Base-Backbone interact. energy: 3.284 local terms energy: -141.658167 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -513.153047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.153047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.614043 (E_RNA) where: Base-Base interactions energy: -389.793 where: short stacking energy: -144.063 Base-Backbone interact. energy: 0.742 local terms energy: -126.562796 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -37.543 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: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -612.038033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.038033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.059245 (E_RNA) where: Base-Base interactions energy: -454.879 where: short stacking energy: -172.702 Base-Backbone interact. energy: -0.361 local terms energy: -156.818787 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -612.188927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.188927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.406105 (E_RNA) where: Base-Base interactions energy: -438.184 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.008 local terms energy: -174.214431 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -597.479462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.479462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.540352 (E_RNA) where: Base-Base interactions energy: -438.475 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.041 local terms energy: -159.023961 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -575.436014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.436014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.708965 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -154.603 Base-Backbone interact. energy: 1.272 local terms energy: -151.191250 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -550.349646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.349646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.903150 (E_RNA) where: Base-Base interactions energy: -404.765 where: short stacking energy: -151.788 Base-Backbone interact. energy: 3.535 local terms energy: -149.673180 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -540.192912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.192912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.033023 (E_RNA) where: Base-Base interactions energy: -403.965 where: short stacking energy: -147.652 Base-Backbone interact. energy: 0.164 local terms energy: -139.232111 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -533.599482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.599482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.776371 (E_RNA) where: Base-Base interactions energy: -395.900 where: short stacking energy: -144.958 Base-Backbone interact. energy: 0.504 local terms energy: -138.380725 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -535.894725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.894725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.515655 (E_RNA) where: Base-Base interactions energy: -406.853 where: short stacking energy: -148.260 Base-Backbone interact. energy: 0.552 local terms energy: -130.215195 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -529.614361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.614361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.248549 (E_RNA) where: Base-Base interactions energy: -400.466 where: short stacking energy: -150.169 Base-Backbone interact. energy: 1.978 local terms energy: -131.760114 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -497.642741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.642741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.946171 (E_RNA) where: Base-Base interactions energy: -377.968 where: short stacking energy: -146.454 Base-Backbone interact. energy: 6.095 local terms energy: -130.073208 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -607.457872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.457872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.789443 (E_RNA) where: Base-Base interactions energy: -442.260 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.001 local terms energy: -165.529099 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -600.876008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.876008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.119412 (E_RNA) where: Base-Base interactions energy: -436.889 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.006 local terms energy: -164.225022 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -50.317 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: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -595.072814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.198519 (E_RNA) where: Base-Base interactions energy: -441.943 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.576 local terms energy: -152.791998 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -571.570828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.570828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.858326 (E_RNA) where: Base-Base interactions energy: -425.047 where: short stacking energy: -155.617 Base-Backbone interact. energy: 0.343 local terms energy: -147.153722 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -546.652716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.652716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.147613 (E_RNA) where: Base-Base interactions energy: -408.434 where: short stacking energy: -151.954 Base-Backbone interact. energy: 0.070 local terms energy: -138.783190 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -41.226 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: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -544.701852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.701852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.490280 (E_RNA) where: Base-Base interactions energy: -402.639 where: short stacking energy: -144.690 Base-Backbone interact. energy: 0.023 local terms energy: -142.874851 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -37.716 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: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -522.018948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.018948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.197687 (E_RNA) where: Base-Base interactions energy: -383.382 where: short stacking energy: -142.991 Base-Backbone interact. energy: -1.437 local terms energy: -140.378992 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -39.080 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: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -545.452432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.452432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.165722 (E_RNA) where: Base-Base interactions energy: -394.187 where: short stacking energy: -140.530 Base-Backbone interact. energy: -0.478 local terms energy: -151.500530 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -39.573 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: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -530.591090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.591090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.290176 (E_RNA) where: Base-Base interactions energy: -399.907 where: short stacking energy: -147.532 Base-Backbone interact. energy: -1.573 local terms energy: -129.810761 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -40.447 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: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -516.306812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.306812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.106539 (E_RNA) where: Base-Base interactions energy: -395.529 where: short stacking energy: -142.637 Base-Backbone interact. energy: 4.723 local terms energy: -126.300652 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -603.040299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.040299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.480696 (E_RNA) where: Base-Base interactions energy: -439.178 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.006 local terms energy: -164.296686 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -599.575168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.575168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.238711 (E_RNA) where: Base-Base interactions energy: -434.303 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.174 local terms energy: -165.762275 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.268 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: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -594.768891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.768891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.029029 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.047 local terms energy: -163.391666 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -571.443972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.443972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.025312 (E_RNA) where: Base-Base interactions energy: -424.061 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.876 local terms energy: -147.088702 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -549.531507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.531507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.361739 (E_RNA) where: Base-Base interactions energy: -406.972 where: short stacking energy: -146.792 Base-Backbone interact. energy: 1.247 local terms energy: -144.636448 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -533.665693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.665693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.421144 (E_RNA) where: Base-Base interactions energy: -392.029 where: short stacking energy: -141.588 Base-Backbone interact. energy: 0.211 local terms energy: -142.602316 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -38.809 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: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -552.209185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.209185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.696231 (E_RNA) where: Base-Base interactions energy: -417.263 where: short stacking energy: -152.521 Base-Backbone interact. energy: 0.689 local terms energy: -136.122449 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -38.326 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: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -505.572721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.572721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.139211 (E_RNA) where: Base-Base interactions energy: -391.768 where: short stacking energy: -141.742 Base-Backbone interact. energy: -0.093 local terms energy: -114.278303 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -38.275 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: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -523.820270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.820270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.564201 (E_RNA) where: Base-Base interactions energy: -387.429 where: short stacking energy: -142.708 Base-Backbone interact. energy: 0.542 local terms energy: -140.225422 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -474.803265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.803265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.650912 (E_RNA) where: Base-Base interactions energy: -360.882 where: short stacking energy: -136.428 Base-Backbone interact. energy: -0.029 local terms energy: -120.740468 where: bonds (distance) C4'-P energy: -11.110 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -611.390394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.390394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.599381 (E_RNA) where: Base-Base interactions energy: -448.867 where: short stacking energy: -173.188 Base-Backbone interact. energy: -0.001 local terms energy: -163.910115 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -607.986018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.986018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.395265 (E_RNA) where: Base-Base interactions energy: -446.357 where: short stacking energy: -174.995 Base-Backbone interact. energy: -0.000 local terms energy: -162.037733 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -599.511240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.511240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.725742 (E_RNA) where: Base-Base interactions energy: -439.457 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.001 local terms energy: -160.267967 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -49.058 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: 423 Temperature: 1.050000 Total energy: -552.122153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.122153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.148341 (E_RNA) where: Base-Base interactions energy: -410.377 where: short stacking energy: -154.400 Base-Backbone interact. energy: 0.629 local terms energy: -143.399982 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -564.898206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.898206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.048506 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -154.293 Base-Backbone interact. energy: 2.347 local terms energy: -146.539500 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -546.757969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.757969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.505468 (E_RNA) where: Base-Base interactions energy: -410.009 where: short stacking energy: -150.782 Base-Backbone interact. energy: 0.463 local terms energy: -137.960075 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -523.187029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.187029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.709426 (E_RNA) where: Base-Base interactions energy: -382.665 where: short stacking energy: -140.530 Base-Backbone interact. energy: -0.025 local terms energy: -141.019885 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -39.528 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: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -542.715764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.715764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.435325 (E_RNA) where: Base-Base interactions energy: -416.382 where: short stacking energy: -155.305 Base-Backbone interact. energy: -1.509 local terms energy: -125.884112 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -495.334429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.334429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.837105 (E_RNA) where: Base-Base interactions energy: -365.018 where: short stacking energy: -133.427 Base-Backbone interact. energy: -0.360 local terms energy: -134.459586 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -478.223212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.223212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.346209 (E_RNA) where: Base-Base interactions energy: -354.179 where: short stacking energy: -132.125 Base-Backbone interact. energy: 0.972 local terms energy: -129.139649 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -611.864212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.864212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.187817 (E_RNA) where: Base-Base interactions energy: -451.155 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.001 local terms energy: -161.032806 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.550 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: 424 Temperature: 0.950000 Total energy: -603.886929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.886929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.031084 (E_RNA) where: Base-Base interactions energy: -439.058 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.002 local terms energy: -164.970727 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -570.090989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.090989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.585334 (E_RNA) where: Base-Base interactions energy: -421.636 where: short stacking energy: -156.021 Base-Backbone interact. energy: 2.756 local terms energy: -151.705309 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -583.458085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.458085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.953967 (E_RNA) where: Base-Base interactions energy: -430.202 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.002 local terms energy: -153.768689 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -564.582988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.582988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.875331 (E_RNA) where: Base-Base interactions energy: -418.771 where: short stacking energy: -151.061 Base-Backbone interact. energy: 2.051 local terms energy: -148.155484 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -554.347737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.347737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.160624 (E_RNA) where: Base-Base interactions energy: -419.886 where: short stacking energy: -157.666 Base-Backbone interact. energy: 0.032 local terms energy: -135.306116 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -41.937 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: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -540.728727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.728727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.247429 (E_RNA) where: Base-Base interactions energy: -409.368 where: short stacking energy: -146.600 Base-Backbone interact. energy: 0.437 local terms energy: -132.316337 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -38.147 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: 424 Temperature: 1.250000 Total energy: -523.131065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.131065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.969326 (E_RNA) where: Base-Base interactions energy: -398.147 where: short stacking energy: -147.149 Base-Backbone interact. energy: 1.763 local terms energy: -128.585983 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 1.838 (S_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: -496.573846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.573846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.579710 (E_RNA) where: Base-Base interactions energy: -374.937 where: short stacking energy: -138.767 Base-Backbone interact. energy: -0.648 local terms energy: -121.993928 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -36.834 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: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -503.820116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.820116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.625654 (E_RNA) where: Base-Base interactions energy: -375.186 where: short stacking energy: -139.040 Base-Backbone interact. energy: -0.377 local terms energy: -131.063018 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -619.398589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.398589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.508484 (E_RNA) where: Base-Base interactions energy: -455.982 where: short stacking energy: -175.852 Base-Backbone interact. energy: -0.000 local terms energy: -163.526013 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -610.056536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.056536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.243081 (E_RNA) where: Base-Base interactions energy: -437.700 where: short stacking energy: -173.261 Base-Backbone interact. energy: -0.015 local terms energy: -172.528380 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -568.609936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.609936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.161223 (E_RNA) where: Base-Base interactions energy: -423.186 where: short stacking energy: -152.450 Base-Backbone interact. energy: 2.439 local terms energy: -149.270221 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -593.487928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.487928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.850739 (E_RNA) where: Base-Base interactions energy: -439.871 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.041 local terms energy: -156.682618 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.744 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -558.292393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.292393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.496421 (E_RNA) where: Base-Base interactions energy: -411.106 where: short stacking energy: -151.655 Base-Backbone interact. energy: -1.075 local terms energy: -147.314937 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -557.350768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.350768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.565445 (E_RNA) where: Base-Base interactions energy: -417.576 where: short stacking energy: -153.160 Base-Backbone interact. energy: 2.082 local terms energy: -142.071833 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -520.334956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.334956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.321742 (E_RNA) where: Base-Base interactions energy: -380.300 where: short stacking energy: -144.586 Base-Backbone interact. energy: -0.868 local terms energy: -140.153754 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -515.757051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.757051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.333769 (E_RNA) where: Base-Base interactions energy: -396.008 where: short stacking energy: -139.824 Base-Backbone interact. energy: -0.317 local terms energy: -120.009187 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -34.450 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: 425 Temperature: 1.300000 Total energy: -503.822313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.822313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.687832 (E_RNA) where: Base-Base interactions energy: -374.116 where: short stacking energy: -139.316 Base-Backbone interact. energy: -0.461 local terms energy: -131.110997 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -464.241666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.241666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.681712 (E_RNA) where: Base-Base interactions energy: -351.523 where: short stacking energy: -127.896 Base-Backbone interact. energy: 0.252 local terms energy: -116.411020 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -611.249123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.249123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.517431 (E_RNA) where: Base-Base interactions energy: -450.046 where: short stacking energy: -173.671 Base-Backbone interact. energy: -0.000 local terms energy: -161.471292 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -601.045180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.045180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.338466 (E_RNA) where: Base-Base interactions energy: -438.740 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.002 local terms energy: -162.596530 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -609.333398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.333398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.843894 (E_RNA) where: Base-Base interactions energy: -448.584 where: short stacking energy: -170.725 Base-Backbone interact. energy: -0.004 local terms energy: -161.256097 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -49.924 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: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -551.846740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.846740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.268964 (E_RNA) where: Base-Base interactions energy: -411.777 where: short stacking energy: -151.675 Base-Backbone interact. energy: -0.269 local terms energy: -140.474616 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -562.298551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.298551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.686617 (E_RNA) where: Base-Base interactions energy: -427.032 where: short stacking energy: -157.031 Base-Backbone interact. energy: -1.120 local terms energy: -134.535236 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -554.022578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.022578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.323572 (E_RNA) where: Base-Base interactions energy: -422.909 where: short stacking energy: -151.116 Base-Backbone interact. energy: 1.073 local terms energy: -132.625438 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -540.779871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.779871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.049633 (E_RNA) where: Base-Base interactions energy: -394.060 where: short stacking energy: -151.256 Base-Backbone interact. energy: -0.100 local terms energy: -147.889559 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -506.650935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.650935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.127925 (E_RNA) where: Base-Base interactions energy: -383.113 where: short stacking energy: -135.248 Base-Backbone interact. energy: 0.534 local terms energy: -125.548942 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -499.439733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.439733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.156829 (E_RNA) where: Base-Base interactions energy: -373.369 where: short stacking energy: -139.769 Base-Backbone interact. energy: 0.908 local terms energy: -128.696219 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -36.494 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: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -489.511714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.511714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.868973 (E_RNA) where: Base-Base interactions energy: -370.029 where: short stacking energy: -138.612 Base-Backbone interact. energy: -0.057 local terms energy: -123.782970 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -611.080545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.080545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.405174 (E_RNA) where: Base-Base interactions energy: -443.238 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.001 local terms energy: -168.166224 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -50.263 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: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -609.388206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.388206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.472785 (E_RNA) where: Base-Base interactions energy: -443.135 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.007 local terms energy: -168.335846 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -597.930894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.930894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.603069 (E_RNA) where: Base-Base interactions energy: -443.369 where: short stacking energy: -172.436 Base-Backbone interact. energy: -0.293 local terms energy: -154.941681 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -49.650 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: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -563.478198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.478198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.907139 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -161.073 Base-Backbone interact. energy: 3.371 local terms energy: -141.893292 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -562.181138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.181138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.111471 (E_RNA) where: Base-Base interactions energy: -418.285 where: short stacking energy: -156.170 Base-Backbone interact. energy: 0.864 local terms energy: -145.689938 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -560.643356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.643356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.722382 (E_RNA) where: Base-Base interactions energy: -406.494 where: short stacking energy: -152.656 Base-Backbone interact. energy: 0.156 local terms energy: -154.383580 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -541.038737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.038737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.460654 (E_RNA) where: Base-Base interactions energy: -399.277 where: short stacking energy: -147.415 Base-Backbone interact. energy: -0.451 local terms energy: -143.569899 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -509.073395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.073395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.468363 (E_RNA) where: Base-Base interactions energy: -378.120 where: short stacking energy: -144.712 Base-Backbone interact. energy: -0.044 local terms energy: -133.304309 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -505.514731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.514731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.735231 (E_RNA) where: Base-Base interactions energy: -375.993 where: short stacking energy: -138.564 Base-Backbone interact. energy: 0.337 local terms energy: -134.078690 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 4.221 (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: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -476.700048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.700048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.855366 (E_RNA) where: Base-Base interactions energy: -353.943 where: short stacking energy: -123.686 Base-Backbone interact. energy: -0.322 local terms energy: -125.589844 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 3.155 (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: 428 Temperature: 0.900000 Total energy: -609.165506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.165506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.280814 (E_RNA) where: Base-Base interactions energy: -445.503 where: short stacking energy: -175.486 Base-Backbone interact. energy: -0.001 local terms energy: -163.776601 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -51.080 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: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -608.178128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.178128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.355075 (E_RNA) where: Base-Base interactions energy: -447.211 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.001 local terms energy: -161.143353 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -564.621464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.621464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.360675 (E_RNA) where: Base-Base interactions energy: -414.567 where: short stacking energy: -150.902 Base-Backbone interact. energy: -0.923 local terms energy: -149.870274 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -40.877 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: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -589.864358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.864358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.977544 (E_RNA) where: Base-Base interactions energy: -438.894 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.013 local terms energy: -151.546633 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -556.483695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.483695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.588044 (E_RNA) where: Base-Base interactions energy: -406.568 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.525 local terms energy: -150.495615 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -43.094 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: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -562.128392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.128392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.789747 (E_RNA) where: Base-Base interactions energy: -417.734 where: short stacking energy: -156.208 Base-Backbone interact. energy: 0.519 local terms energy: -145.574762 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -533.777304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.777304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.934007 (E_RNA) where: Base-Base interactions energy: -399.500 where: short stacking energy: -150.663 Base-Backbone interact. energy: -0.532 local terms energy: -134.901290 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -39.865 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: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -510.184729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.184729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.697756 (E_RNA) where: Base-Base interactions energy: -373.919 where: short stacking energy: -138.818 Base-Backbone interact. energy: 2.393 local terms energy: -141.171943 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -475.115980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.115980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.789803 (E_RNA) where: Base-Base interactions energy: -356.475 where: short stacking energy: -134.784 Base-Backbone interact. energy: 2.020 local terms energy: -122.333873 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 1.674 (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: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -488.186603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.186603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.133739 (E_RNA) where: Base-Base interactions energy: -376.317 where: short stacking energy: -132.445 Base-Backbone interact. energy: 1.891 local terms energy: -115.707863 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 1.947 (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: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -609.245791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.245791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.481773 (E_RNA) where: Base-Base interactions energy: -454.873 where: short stacking energy: -173.859 Base-Backbone interact. energy: -0.000 local terms energy: -154.608343 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -566.548653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.548653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.205693 (E_RNA) where: Base-Base interactions energy: -413.335 where: short stacking energy: -148.879 Base-Backbone interact. energy: -0.315 local terms energy: -154.292243 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -604.095958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.095958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.650630 (E_RNA) where: Base-Base interactions energy: -438.550 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.000 local terms energy: -166.100191 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -48.340 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: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -575.405664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.405664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.157326 (E_RNA) where: Base-Base interactions energy: -423.264 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.360 local terms energy: -152.533756 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -41.152 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: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -591.224357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.224357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.372897 (E_RNA) where: Base-Base interactions energy: -435.605 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.003 local terms energy: -155.764886 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -48.520 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: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -548.754671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.754671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.976877 (E_RNA) where: Base-Base interactions energy: -416.675 where: short stacking energy: -151.271 Base-Backbone interact. energy: -1.098 local terms energy: -132.318672 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -542.794829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.794829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.550502 (E_RNA) where: Base-Base interactions energy: -404.123 where: short stacking energy: -145.498 Base-Backbone interact. energy: -0.189 local terms energy: -139.238483 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -509.304966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.304966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.206156 (E_RNA) where: Base-Base interactions energy: -375.871 where: short stacking energy: -137.760 Base-Backbone interact. energy: -1.025 local terms energy: -133.309520 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -35.494 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: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -496.215411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.215411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.327750 (E_RNA) where: Base-Base interactions energy: -381.852 where: short stacking energy: -144.289 Base-Backbone interact. energy: 0.156 local terms energy: -116.631200 where: bonds (distance) C4'-P energy: -10.592 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -479.892799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.892799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.641108 (E_RNA) where: Base-Base interactions energy: -367.709 where: short stacking energy: -141.349 Base-Backbone interact. energy: 1.755 local terms energy: -115.686444 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -612.425167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.425167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.766561 (E_RNA) where: Base-Base interactions energy: -447.343 where: short stacking energy: -171.313 Base-Backbone interact. energy: -0.148 local terms energy: -165.275760 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -570.244326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.244326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.452278 (E_RNA) where: Base-Base interactions energy: -423.479 where: short stacking energy: -157.827 Base-Backbone interact. energy: -0.953 local terms energy: -146.019894 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -38.339 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: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -572.537330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.537330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.644969 (E_RNA) where: Base-Base interactions energy: -426.131 where: short stacking energy: -154.504 Base-Backbone interact. energy: 0.906 local terms energy: -147.420451 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -592.312761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.312761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.662192 (E_RNA) where: Base-Base interactions energy: -437.786 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.000 local terms energy: -154.875795 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -582.670637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.670637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.114726 (E_RNA) where: Base-Base interactions energy: -423.009 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.057 local terms energy: -160.492059 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -549.465743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.465743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.119598 (E_RNA) where: Base-Base interactions energy: -412.833 where: short stacking energy: -146.214 Base-Backbone interact. energy: -0.294 local terms energy: -138.230503 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -530.287130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.287130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.313223 (E_RNA) where: Base-Base interactions energy: -391.106 where: short stacking energy: -154.032 Base-Backbone interact. energy: 1.494 local terms energy: -144.378443 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -526.897634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.897634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.404001 (E_RNA) where: Base-Base interactions energy: -404.318 where: short stacking energy: -147.928 Base-Backbone interact. energy: 2.455 local terms energy: -125.540713 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -502.315109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.315109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.042934 (E_RNA) where: Base-Base interactions energy: -384.169 where: short stacking energy: -143.393 Base-Backbone interact. energy: 6.489 local terms energy: -126.363395 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -479.894629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.894629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.349148 (E_RNA) where: Base-Base interactions energy: -359.233 where: short stacking energy: -130.815 Base-Backbone interact. energy: -0.483 local terms energy: -121.633423 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -36.782 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: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -615.142322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.142322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.333260 (E_RNA) where: Base-Base interactions energy: -450.201 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.001 local terms energy: -165.131614 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -572.916680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.916680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.830551 (E_RNA) where: Base-Base interactions energy: -424.893 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.406 local terms energy: -148.531677 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -40.861 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: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -563.522407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.522407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.156175 (E_RNA) where: Base-Base interactions energy: -417.234 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.346 local terms energy: -147.437741 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -584.724571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.724571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.775812 (E_RNA) where: Base-Base interactions energy: -439.723 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.492 local terms energy: -145.123466 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -584.267455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.267455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.022442 (E_RNA) where: Base-Base interactions energy: -425.069 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.001 local terms energy: -159.952547 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -53.513 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: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -542.252345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.252345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.989193 (E_RNA) where: Base-Base interactions energy: -407.503 where: short stacking energy: -147.805 Base-Backbone interact. energy: -1.428 local terms energy: -134.058216 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -530.521984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.521984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.366084 (E_RNA) where: Base-Base interactions energy: -390.703 where: short stacking energy: -147.306 Base-Backbone interact. energy: -0.013 local terms energy: -140.650417 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -508.522481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.522481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.250320 (E_RNA) where: Base-Base interactions energy: -368.486 where: short stacking energy: -135.667 Base-Backbone interact. energy: -0.013 local terms energy: -142.751481 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 2.728 (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: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -515.417673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.417673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.583643 (E_RNA) where: Base-Base interactions energy: -394.917 where: short stacking energy: -145.661 Base-Backbone interact. energy: 0.014 local terms energy: -121.680847 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -488.714536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.714536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.598327 (E_RNA) where: Base-Base interactions energy: -382.915 where: short stacking energy: -143.692 Base-Backbone interact. energy: 3.291 local terms energy: -113.169771 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -613.060690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.060690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.089308 (E_RNA) where: Base-Base interactions energy: -448.779 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.000 local terms energy: -164.309852 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -50.162 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: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -578.511073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.511073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.600343 (E_RNA) where: Base-Base interactions energy: -431.338 where: short stacking energy: -160.726 Base-Backbone interact. energy: 2.746 local terms energy: -150.007699 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -41.484 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: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -597.822532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.822532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.367146 (E_RNA) where: Base-Base interactions energy: -440.308 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.011 local terms energy: -158.048583 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -553.157786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.157786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.753812 (E_RNA) where: Base-Base interactions energy: -404.011 where: short stacking energy: -145.027 Base-Backbone interact. energy: -0.954 local terms energy: -149.437823 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -588.347448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.347448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.930633 (E_RNA) where: Base-Base interactions energy: -430.909 where: short stacking energy: -161.001 Base-Backbone interact. energy: -0.079 local terms energy: -157.941891 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -553.212459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.212459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.934685 (E_RNA) where: Base-Base interactions energy: -418.086 where: short stacking energy: -155.206 Base-Backbone interact. energy: 0.581 local terms energy: -136.452357 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -508.349367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.349367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.379211 (E_RNA) where: Base-Base interactions energy: -376.865 where: short stacking energy: -140.368 Base-Backbone interact. energy: 0.493 local terms energy: -134.006680 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -38.107 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: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -526.869917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.869917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.871903 (E_RNA) where: Base-Base interactions energy: -392.509 where: short stacking energy: -144.409 Base-Backbone interact. energy: -0.874 local terms energy: -134.489665 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -530.699061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.699061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.712672 (E_RNA) where: Base-Base interactions energy: -394.649 where: short stacking energy: -146.104 Base-Backbone interact. energy: 0.863 local terms energy: -137.927153 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -478.478496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.478496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.278014 (E_RNA) where: Base-Base interactions energy: -354.154 where: short stacking energy: -132.212 Base-Backbone interact. energy: -0.832 local terms energy: -126.292121 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -617.228176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.228176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.469464 (E_RNA) where: Base-Base interactions energy: -451.987 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.001 local terms energy: -165.481859 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -50.169 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: 433 Temperature: 0.950000 Total energy: -614.407246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.407246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.712302 (E_RNA) where: Base-Base interactions energy: -448.953 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.041 local terms energy: -165.717936 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -571.993430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.993430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.169542 (E_RNA) where: Base-Base interactions energy: -437.159 where: short stacking energy: -163.823 Base-Backbone interact. energy: 3.546 local terms energy: -138.556497 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -595.321024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.321024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.476990 (E_RNA) where: Base-Base interactions energy: -443.609 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.004 local terms energy: -151.864228 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -50.250 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: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -540.044046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.044046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.560967 (E_RNA) where: Base-Base interactions energy: -405.286 where: short stacking energy: -143.815 Base-Backbone interact. energy: -0.094 local terms energy: -135.983546 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -555.916839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.916839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.345810 (E_RNA) where: Base-Base interactions energy: -416.395 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.371 local terms energy: -139.923003 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -507.884126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.884126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.891304 (E_RNA) where: Base-Base interactions energy: -378.161 where: short stacking energy: -134.897 Base-Backbone interact. energy: 0.191 local terms energy: -132.922213 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -542.743009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.743009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.685756 (E_RNA) where: Base-Base interactions energy: -408.788 where: short stacking energy: -149.972 Base-Backbone interact. energy: 1.091 local terms energy: -135.988122 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -40.070 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: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -498.261374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.261374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.138125 (E_RNA) where: Base-Base interactions energy: -370.305 where: short stacking energy: -138.937 Base-Backbone interact. energy: 0.068 local terms energy: -129.900943 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -493.735348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.735348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.405838 (E_RNA) where: Base-Base interactions energy: -371.039 where: short stacking energy: -133.560 Base-Backbone interact. energy: -0.255 local terms energy: -124.112618 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -36.256 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: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -609.995376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.995376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.242241 (E_RNA) where: Base-Base interactions energy: -443.828 where: short stacking energy: -170.047 Base-Backbone interact. energy: -0.001 local terms energy: -166.413328 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -608.608325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.608325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.889122 (E_RNA) where: Base-Base interactions energy: -441.987 where: short stacking energy: -173.172 Base-Backbone interact. energy: -0.001 local terms energy: -166.902040 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.516 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: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -593.059248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.059248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.218500 (E_RNA) where: Base-Base interactions energy: -434.301 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.001 local terms energy: -160.980937 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -554.101652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.101652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.357474 (E_RNA) where: Base-Base interactions energy: -404.378 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.795 local terms energy: -151.183916 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -556.479545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.479545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.864988 (E_RNA) where: Base-Base interactions energy: -414.671 where: short stacking energy: -156.675 Base-Backbone interact. energy: -1.383 local terms energy: -141.810981 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -538.346661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.346661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.441967 (E_RNA) where: Base-Base interactions energy: -404.161 where: short stacking energy: -140.466 Base-Backbone interact. energy: 2.473 local terms energy: -139.886266 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -559.615243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.615243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.087558 (E_RNA) where: Base-Base interactions energy: -420.881 where: short stacking energy: -158.524 Base-Backbone interact. energy: 7.463 local terms energy: -146.670373 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -40.911 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: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -496.896834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.896834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.269170 (E_RNA) where: Base-Base interactions energy: -368.736 where: short stacking energy: -137.974 Base-Backbone interact. energy: 0.274 local terms energy: -129.807555 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -490.523918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.523918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.849885 (E_RNA) where: Base-Base interactions energy: -359.389 where: short stacking energy: -129.578 Base-Backbone interact. energy: -0.338 local terms energy: -136.123361 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -480.636645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.636645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.003494 (E_RNA) where: Base-Base interactions energy: -368.981 where: short stacking energy: -132.347 Base-Backbone interact. energy: -0.739 local terms energy: -112.283814 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -619.188856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.188856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.395958 (E_RNA) where: Base-Base interactions energy: -446.013 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.001 local terms energy: -173.382402 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -51.558 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: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -609.462261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.462261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.616233 (E_RNA) where: Base-Base interactions energy: -445.880 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.394 local terms energy: -163.342607 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.012 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: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -593.917129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.917129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.181798 (E_RNA) where: Base-Base interactions energy: -440.420 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.761 local terms energy: -153.000841 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -48.907 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: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -550.656471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.656471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.403101 (E_RNA) where: Base-Base interactions energy: -412.536 where: short stacking energy: -151.430 Base-Backbone interact. energy: 1.059 local terms energy: -139.926174 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -555.315321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.315321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.825325 (E_RNA) where: Base-Base interactions energy: -414.554 where: short stacking energy: -157.091 Base-Backbone interact. energy: 5.199 local terms energy: -146.470456 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -557.581887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.581887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.814412 (E_RNA) where: Base-Base interactions energy: -413.133 where: short stacking energy: -153.094 Base-Backbone interact. energy: 0.252 local terms energy: -146.934055 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 2.233 (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: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -515.280888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.280888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.906697 (E_RNA) where: Base-Base interactions energy: -387.920 where: short stacking energy: -144.173 Base-Backbone interact. energy: 0.413 local terms energy: -131.230681 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -494.119182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.119182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.357210 (E_RNA) where: Base-Base interactions energy: -369.264 where: short stacking energy: -143.565 Base-Backbone interact. energy: -0.205 local terms energy: -130.217299 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -489.893181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.893181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.636144 (E_RNA) where: Base-Base interactions energy: -361.554 where: short stacking energy: -135.089 Base-Backbone interact. energy: -0.726 local terms energy: -129.355815 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -36.900 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: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -488.387236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.387236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.483902 (E_RNA) where: Base-Base interactions energy: -370.409 where: short stacking energy: -142.476 Base-Backbone interact. energy: -0.628 local terms energy: -121.447635 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -612.376899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.376899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.502270 (E_RNA) where: Base-Base interactions energy: -448.466 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.001 local terms energy: -164.034952 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -612.611740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.611740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.974632 (E_RNA) where: Base-Base interactions energy: -450.021 where: short stacking energy: -172.256 Base-Backbone interact. energy: -0.001 local terms energy: -162.952937 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -604.055285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.055285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.277120 (E_RNA) where: Base-Base interactions energy: -448.693 where: short stacking energy: -173.212 Base-Backbone interact. energy: -0.001 local terms energy: -155.582410 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -561.840300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.840300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.485373 (E_RNA) where: Base-Base interactions energy: -413.132 where: short stacking energy: -154.905 Base-Backbone interact. energy: 0.068 local terms energy: -149.421243 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -555.681908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.681908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.361617 (E_RNA) where: Base-Base interactions energy: -405.989 where: short stacking energy: -152.935 Base-Backbone interact. energy: 0.732 local terms energy: -151.105258 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -542.671277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.671277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.417665 (E_RNA) where: Base-Base interactions energy: -410.785 where: short stacking energy: -148.749 Base-Backbone interact. energy: 3.321 local terms energy: -135.954298 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -37.311 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: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -506.453225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.453225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.550708 (E_RNA) where: Base-Base interactions energy: -379.166 where: short stacking energy: -145.629 Base-Backbone interact. energy: 6.145 local terms energy: -140.009020 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -506.733463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.733463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.843155 (E_RNA) where: Base-Base interactions energy: -380.433 where: short stacking energy: -132.856 Base-Backbone interact. energy: 0.106 local terms energy: -134.925169 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.409 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -489.192708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.192708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.205115 (E_RNA) where: Base-Base interactions energy: -377.117 where: short stacking energy: -141.194 Base-Backbone interact. energy: 0.562 local terms energy: -117.650239 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -10.821 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -490.232206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.232206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.353138 (E_RNA) where: Base-Base interactions energy: -365.561 where: short stacking energy: -143.335 Base-Backbone interact. energy: -0.302 local terms energy: -128.490914 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -624.911465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.911465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.076390 (E_RNA) where: Base-Base interactions energy: -462.859 where: short stacking energy: -181.994 Base-Backbone interact. energy: -0.001 local terms energy: -162.216245 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -49.817 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: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -608.699135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.699135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.139000 (E_RNA) where: Base-Base interactions energy: -453.648 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.001 local terms energy: -155.490317 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -48.204 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: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -608.523702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.523702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.734326 (E_RNA) where: Base-Base interactions energy: -446.449 where: short stacking energy: -173.504 Base-Backbone interact. energy: -0.042 local terms energy: -162.242837 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -565.462580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.462580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.187979 (E_RNA) where: Base-Base interactions energy: -412.949 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.421 local terms energy: -152.818175 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -551.038677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.038677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.609425 (E_RNA) where: Base-Base interactions energy: -407.820 where: short stacking energy: -147.800 Base-Backbone interact. energy: -0.234 local terms energy: -143.555597 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -40.541 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: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -531.025730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.025730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.075406 (E_RNA) where: Base-Base interactions energy: -401.545 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.180 local terms energy: -130.350506 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -509.486046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.486046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.780267 (E_RNA) where: Base-Base interactions energy: -383.541 where: short stacking energy: -144.199 Base-Backbone interact. energy: 5.213 local terms energy: -137.787862 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -520.453743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.453743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.208395 (E_RNA) where: Base-Base interactions energy: -394.264 where: short stacking energy: -143.828 Base-Backbone interact. energy: 1.655 local terms energy: -128.599251 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -40.296 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: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -496.592359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.592359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.823199 (E_RNA) where: Base-Base interactions energy: -368.064 where: short stacking energy: -139.292 Base-Backbone interact. energy: -1.830 local terms energy: -129.929182 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -480.355601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.355601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.216359 (E_RNA) where: Base-Base interactions energy: -352.761 where: short stacking energy: -134.453 Base-Backbone interact. energy: -0.211 local terms energy: -130.243901 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -609.728031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.728031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.336164 (E_RNA) where: Base-Base interactions energy: -445.673 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.291 local terms energy: -164.555243 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -614.209790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.209790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.297085 (E_RNA) where: Base-Base interactions energy: -455.519 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.042 local terms energy: -158.735814 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -49.711 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: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -610.060870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.060870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.335503 (E_RNA) where: Base-Base interactions energy: -444.728 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.002 local terms energy: -166.514101 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -562.096484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.096484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.919441 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -154.137 Base-Backbone interact. energy: -0.283 local terms energy: -146.422397 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -548.388572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.388572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.936163 (E_RNA) where: Base-Base interactions energy: -411.210 where: short stacking energy: -151.168 Base-Backbone interact. energy: -1.700 local terms energy: -136.025325 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -526.216759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.216759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.410099 (E_RNA) where: Base-Base interactions energy: -402.180 where: short stacking energy: -147.518 Base-Backbone interact. energy: 1.338 local terms energy: -125.567967 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -514.810562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.810562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.868027 (E_RNA) where: Base-Base interactions energy: -380.995 where: short stacking energy: -140.718 Base-Backbone interact. energy: -0.062 local terms energy: -137.018624 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -508.154384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.154384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.631245 (E_RNA) where: Base-Base interactions energy: -382.788 where: short stacking energy: -139.365 Base-Backbone interact. energy: -0.127 local terms energy: -126.967636 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -505.582590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.582590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.511384 (E_RNA) where: Base-Base interactions energy: -377.025 where: short stacking energy: -142.314 Base-Backbone interact. energy: 0.324 local terms energy: -130.810234 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -477.226245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.226245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.952455 (E_RNA) where: Base-Base interactions energy: -361.938 where: short stacking energy: -129.141 Base-Backbone interact. energy: -0.141 local terms energy: -117.873060 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -35.311 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: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -614.700094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.700094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.877119 (E_RNA) where: Base-Base interactions energy: -449.896 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.001 local terms energy: -164.980030 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -608.929330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.929330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.373802 (E_RNA) where: Base-Base interactions energy: -448.941 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.000 local terms energy: -160.670083 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -53.835 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -599.283254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.283254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.491631 (E_RNA) where: Base-Base interactions energy: -435.960 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.041 local terms energy: -163.490840 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -552.892242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.892242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.069699 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -153.261 Base-Backbone interact. energy: 0.369 local terms energy: -139.797300 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -36.764 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: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -563.191100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.191100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.365841 (E_RNA) where: Base-Base interactions energy: -423.253 where: short stacking energy: -158.672 Base-Backbone interact. energy: 0.466 local terms energy: -140.578678 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -39.718 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: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -517.182729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.182729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.747758 (E_RNA) where: Base-Base interactions energy: -377.118 where: short stacking energy: -141.100 Base-Backbone interact. energy: 2.058 local terms energy: -146.145326 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 2.565 (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: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -526.833665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.833665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.685695 (E_RNA) where: Base-Base interactions energy: -389.136 where: short stacking energy: -139.033 Base-Backbone interact. energy: 2.883 local terms energy: -141.432088 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -527.423605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.423605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.219547 (E_RNA) where: Base-Base interactions energy: -395.923 where: short stacking energy: -149.350 Base-Backbone interact. energy: 1.246 local terms energy: -133.542281 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -40.865 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: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -524.981977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.981977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.004946 (E_RNA) where: Base-Base interactions energy: -394.606 where: short stacking energy: -147.990 Base-Backbone interact. energy: -0.249 local terms energy: -131.523719 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -461.087129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.087129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.357306 (E_RNA) where: Base-Base interactions energy: -347.101 where: short stacking energy: -133.234 Base-Backbone interact. energy: -0.009 local terms energy: -118.247462 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -620.820819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.820819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.204770 (E_RNA) where: Base-Base interactions energy: -449.755 where: short stacking energy: -173.111 Base-Backbone interact. energy: -0.239 local terms energy: -171.210403 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -614.297891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.297891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.406562 (E_RNA) where: Base-Base interactions energy: -447.386 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.001 local terms energy: -167.019990 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -50.809 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: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -575.479587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.479587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.110683 (E_RNA) where: Base-Base interactions energy: -419.317 where: short stacking energy: -153.470 Base-Backbone interact. energy: 1.324 local terms energy: -158.118036 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -43.382 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: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -590.501966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.501966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.868756 (E_RNA) where: Base-Base interactions energy: -431.802 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.005 local terms energy: -159.061451 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -47.822 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: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -577.622908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.622908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.836261 (E_RNA) where: Base-Base interactions energy: -431.986 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.639 local terms energy: -145.211552 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -524.102734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.102734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.165957 (E_RNA) where: Base-Base interactions energy: -392.788 where: short stacking energy: -146.398 Base-Backbone interact. energy: -0.091 local terms energy: -133.286440 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -537.857359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.857359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.599036 (E_RNA) where: Base-Base interactions energy: -401.624 where: short stacking energy: -154.764 Base-Backbone interact. energy: 0.066 local terms energy: -138.040271 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -531.648061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.648061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.177097 (E_RNA) where: Base-Base interactions energy: -389.695 where: short stacking energy: -148.815 Base-Backbone interact. energy: -0.515 local terms energy: -145.449503 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.482 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -495.769210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.769210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.286246 (E_RNA) where: Base-Base interactions energy: -362.632 where: short stacking energy: -136.787 Base-Backbone interact. energy: -2.098 local terms energy: -135.556173 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -493.076353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.076353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.987844 (E_RNA) where: Base-Base interactions energy: -365.704 where: short stacking energy: -139.239 Base-Backbone interact. energy: 0.655 local terms energy: -132.938860 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -611.296205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.296205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.569946 (E_RNA) where: Base-Base interactions energy: -441.490 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.045 local terms energy: -170.034663 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -604.426449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.426449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.733039 (E_RNA) where: Base-Base interactions energy: -436.317 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.156 local terms energy: -168.260135 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -594.893688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.893688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.303174 (E_RNA) where: Base-Base interactions energy: -437.869 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.807 local terms energy: -156.627260 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -42.498 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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -590.835647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.835647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.875102 (E_RNA) where: Base-Base interactions energy: -439.401 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.047 local terms energy: -151.427094 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -561.936789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.936789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.167948 (E_RNA) where: Base-Base interactions energy: -417.896 where: short stacking energy: -156.634 Base-Backbone interact. energy: 1.806 local terms energy: -147.078859 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -41.586 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: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -523.742297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.742297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.526040 (E_RNA) where: Base-Base interactions energy: -392.645 where: short stacking energy: -148.638 Base-Backbone interact. energy: 1.841 local terms energy: -134.721366 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -520.431985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.431985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.264102 (E_RNA) where: Base-Base interactions energy: -387.492 where: short stacking energy: -148.317 Base-Backbone interact. energy: 0.487 local terms energy: -136.259517 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -516.645528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.645528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.425734 (E_RNA) where: Base-Base interactions energy: -391.396 where: short stacking energy: -143.842 Base-Backbone interact. energy: 0.066 local terms energy: -127.109523 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -499.031890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.031890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.980941 (E_RNA) where: Base-Base interactions energy: -366.721 where: short stacking energy: -136.522 Base-Backbone interact. energy: -0.545 local terms energy: -133.715575 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -509.271731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.271731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.701093 (E_RNA) where: Base-Base interactions energy: -382.997 where: short stacking energy: -141.865 Base-Backbone interact. energy: -0.522 local terms energy: -128.182328 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -39.093 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: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -614.575371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.575371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.964126 (E_RNA) where: Base-Base interactions energy: -446.814 where: short stacking energy: -173.973 Base-Backbone interact. energy: -0.001 local terms energy: -168.149128 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -609.420255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.420255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.783533 (E_RNA) where: Base-Base interactions energy: -445.265 where: short stacking energy: -174.137 Base-Backbone interact. energy: -0.013 local terms energy: -164.506057 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -602.602737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.602737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.114789 (E_RNA) where: Base-Base interactions energy: -444.204 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.003 local terms energy: -158.907987 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -48.495 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: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -563.141051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.141051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.427788 (E_RNA) where: Base-Base interactions energy: -414.489 where: short stacking energy: -152.123 Base-Backbone interact. energy: 0.149 local terms energy: -149.087732 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -563.676251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.676251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.939904 (E_RNA) where: Base-Base interactions energy: -414.055 where: short stacking energy: -151.415 Base-Backbone interact. energy: 0.845 local terms energy: -150.728986 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -529.884719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.884719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.209390 (E_RNA) where: Base-Base interactions energy: -390.267 where: short stacking energy: -150.606 Base-Backbone interact. energy: -1.899 local terms energy: -142.043866 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -542.989416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.989416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.341688 (E_RNA) where: Base-Base interactions energy: -397.642 where: short stacking energy: -143.937 Base-Backbone interact. energy: 0.479 local terms energy: -146.302549 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -514.598732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.598732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.191026 (E_RNA) where: Base-Base interactions energy: -383.510 where: short stacking energy: -139.773 Base-Backbone interact. energy: -0.698 local terms energy: -131.983065 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -509.772978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.772978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.987105 (E_RNA) where: Base-Base interactions energy: -397.309 where: short stacking energy: -144.272 Base-Backbone interact. energy: 0.094 local terms energy: -115.772257 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -480.948494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.948494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.808497 (E_RNA) where: Base-Base interactions energy: -356.017 where: short stacking energy: -130.010 Base-Backbone interact. energy: -0.378 local terms energy: -130.413108 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -620.669270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.669270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.777123 (E_RNA) where: Base-Base interactions energy: -455.288 where: short stacking energy: -175.023 Base-Backbone interact. energy: -0.000 local terms energy: -165.488910 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -603.708302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.708302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.822517 (E_RNA) where: Base-Base interactions energy: -448.318 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.123 local terms energy: -155.381655 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -599.890052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.890052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.940316 (E_RNA) where: Base-Base interactions energy: -440.332 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.003 local terms energy: -159.605988 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -49.982 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: 443 Temperature: 1.050000 Total energy: -553.792242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.792242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.328142 (E_RNA) where: Base-Base interactions energy: -416.460 where: short stacking energy: -153.852 Base-Backbone interact. energy: 3.455 local terms energy: -141.322921 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -41.847 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -543.352324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.352324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.716032 (E_RNA) where: Base-Base interactions energy: -399.752 where: short stacking energy: -139.776 Base-Backbone interact. energy: -0.277 local terms energy: -143.687248 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -537.455179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.455179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.611125 (E_RNA) where: Base-Base interactions energy: -404.720 where: short stacking energy: -147.112 Base-Backbone interact. energy: -0.060 local terms energy: -135.623446 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -517.420684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.420684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.769787 (E_RNA) where: Base-Base interactions energy: -374.543 where: short stacking energy: -145.099 Base-Backbone interact. energy: -1.461 local terms energy: -144.765847 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 3.349 (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: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -546.932590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.932590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.220957 (E_RNA) where: Base-Base interactions energy: -405.467 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.535 local terms energy: -141.218995 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -512.581539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.581539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.149152 (E_RNA) where: Base-Base interactions energy: -381.451 where: short stacking energy: -148.655 Base-Backbone interact. energy: -0.866 local terms energy: -131.831987 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -490.684919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.684919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.673807 (E_RNA) where: Base-Base interactions energy: -360.816 where: short stacking energy: -137.093 Base-Backbone interact. energy: -0.253 local terms energy: -132.605236 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 2.989 (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: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -617.146460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.146460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.416931 (E_RNA) where: Base-Base interactions energy: -455.261 where: short stacking energy: -174.542 Base-Backbone interact. energy: -0.000 local terms energy: -162.155084 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -603.155575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.155575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.400291 (E_RNA) where: Base-Base interactions energy: -441.167 where: short stacking energy: -170.725 Base-Backbone interact. energy: -0.157 local terms energy: -162.075580 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -51.034 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: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -595.549488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.549488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.036274 (E_RNA) where: Base-Base interactions energy: -443.496 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.002 local terms energy: -152.538501 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -545.509529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.509529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.447125 (E_RNA) where: Base-Base interactions energy: -414.575 where: short stacking energy: -152.966 Base-Backbone interact. energy: 2.942 local terms energy: -134.813223 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -40.830 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: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -545.307112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.307112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.643812 (E_RNA) where: Base-Base interactions energy: -404.861 where: short stacking energy: -142.944 Base-Backbone interact. energy: -0.642 local terms energy: -142.998658 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -534.105115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.105115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.687374 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.649 local terms energy: -130.541104 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -515.759912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.759912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.133883 (E_RNA) where: Base-Base interactions energy: -379.630 where: short stacking energy: -144.079 Base-Backbone interact. energy: 0.545 local terms energy: -139.049252 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -526.896603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.896603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.797374 (E_RNA) where: Base-Base interactions energy: -397.363 where: short stacking energy: -147.114 Base-Backbone interact. energy: 0.437 local terms energy: -131.871106 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -501.409665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.409665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.304751 (E_RNA) where: Base-Base interactions energy: -376.531 where: short stacking energy: -140.581 Base-Backbone interact. energy: -0.159 local terms energy: -126.615368 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -35.219 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: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -490.307498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.307498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.416795 (E_RNA) where: Base-Base interactions energy: -374.341 where: short stacking energy: -134.706 Base-Backbone interact. energy: -0.289 local terms energy: -117.786167 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -34.439 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: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -607.218291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.218291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.332046 (E_RNA) where: Base-Base interactions energy: -448.371 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.001 local terms energy: -158.960064 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -48.576 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: 445 Temperature: 0.950000 Total energy: -600.759742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.759742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.249343 (E_RNA) where: Base-Base interactions energy: -442.207 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.494 local terms energy: -158.547696 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -48.337 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: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -608.179788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.179788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.376837 (E_RNA) where: Base-Base interactions energy: -445.242 where: short stacking energy: -171.068 Base-Backbone interact. energy: -0.000 local terms energy: -163.134778 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -551.089990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.089990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.619866 (E_RNA) where: Base-Base interactions energy: -405.316 where: short stacking energy: -146.582 Base-Backbone interact. energy: 2.693 local terms energy: -150.996711 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -538.322159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.322159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.005307 (E_RNA) where: Base-Base interactions energy: -392.220 where: short stacking energy: -149.123 Base-Backbone interact. energy: -1.009 local terms energy: -149.216431 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -521.725906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.725906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.464055 (E_RNA) where: Base-Base interactions energy: -396.024 where: short stacking energy: -150.882 Base-Backbone interact. energy: -0.360 local terms energy: -129.080837 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -525.819440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.819440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.157876 (E_RNA) where: Base-Base interactions energy: -401.338 where: short stacking energy: -148.678 Base-Backbone interact. energy: 7.970 local terms energy: -133.789333 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -551.285442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.285442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.818597 (E_RNA) where: Base-Base interactions energy: -413.673 where: short stacking energy: -151.777 Base-Backbone interact. energy: 1.195 local terms energy: -139.524484 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -493.752979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.752979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.234121 (E_RNA) where: Base-Base interactions energy: -375.090 where: short stacking energy: -138.351 Base-Backbone interact. energy: -0.076 local terms energy: -122.068491 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -35.665 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: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -469.535917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.535917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.827681 (E_RNA) where: Base-Base interactions energy: -357.331 where: short stacking energy: -137.253 Base-Backbone interact. energy: -0.264 local terms energy: -116.232814 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -605.852354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.852354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.104047 (E_RNA) where: Base-Base interactions energy: -444.266 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.476 local terms energy: -161.361453 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -49.545 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: 446 Temperature: 0.950000 Total energy: -605.744749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.744749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.899494 (E_RNA) where: Base-Base interactions energy: -445.185 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.001 local terms energy: -160.714170 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -595.775540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.775540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.198933 (E_RNA) where: Base-Base interactions energy: -445.239 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.002 local terms energy: -150.958154 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -551.196480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.196480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.067951 (E_RNA) where: Base-Base interactions energy: -417.343 where: short stacking energy: -157.956 Base-Backbone interact. energy: -0.113 local terms energy: -135.612300 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -40.291 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: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -537.876658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.876658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.242188 (E_RNA) where: Base-Base interactions energy: -408.490 where: short stacking energy: -151.841 Base-Backbone interact. energy: 0.263 local terms energy: -131.015629 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -525.809028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.809028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.551398 (E_RNA) where: Base-Base interactions energy: -390.331 where: short stacking energy: -145.919 Base-Backbone interact. energy: -0.538 local terms energy: -135.682991 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -531.181584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.181584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.251295 (E_RNA) where: Base-Base interactions energy: -401.029 where: short stacking energy: -147.482 Base-Backbone interact. energy: 0.342 local terms energy: -131.563729 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -510.531213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.531213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.707067 (E_RNA) where: Base-Base interactions energy: -378.750 where: short stacking energy: -145.123 Base-Backbone interact. energy: -1.670 local terms energy: -131.287530 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -500.478018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.478018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.216732 (E_RNA) where: Base-Base interactions energy: -378.989 where: short stacking energy: -142.238 Base-Backbone interact. energy: 0.573 local terms energy: -125.801036 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -33.063 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: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -494.733670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.733670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.201667 (E_RNA) where: Base-Base interactions energy: -359.047 where: short stacking energy: -135.218 Base-Backbone interact. energy: 0.427 local terms energy: -138.581017 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -612.662499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.662499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.756138 (E_RNA) where: Base-Base interactions energy: -448.640 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.000 local terms energy: -164.116026 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -49.036 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: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -615.500369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.500369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.572715 (E_RNA) where: Base-Base interactions energy: -448.418 where: short stacking energy: -170.064 Base-Backbone interact. energy: -0.211 local terms energy: -166.943293 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -51.064 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: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -598.576414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.576414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.724038 (E_RNA) where: Base-Base interactions energy: -438.314 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.003 local terms energy: -160.406902 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -546.911837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.911837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.188020 (E_RNA) where: Base-Base interactions energy: -405.532 where: short stacking energy: -152.333 Base-Backbone interact. energy: 0.270 local terms energy: -142.926281 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -533.425539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.425539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.941702 (E_RNA) where: Base-Base interactions energy: -405.727 where: short stacking energy: -139.288 Base-Backbone interact. energy: -0.685 local terms energy: -128.530237 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -537.278972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.278972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.845280 (E_RNA) where: Base-Base interactions energy: -401.898 where: short stacking energy: -146.968 Base-Backbone interact. energy: -0.103 local terms energy: -135.902811 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -525.368896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.368896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.310749 (E_RNA) where: Base-Base interactions energy: -385.276 where: short stacking energy: -138.152 Base-Backbone interact. energy: -0.495 local terms energy: -141.173382 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.942 (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: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -504.700967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.700967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.741261 (E_RNA) where: Base-Base interactions energy: -382.150 where: short stacking energy: -145.770 Base-Backbone interact. energy: 3.324 local terms energy: -127.915341 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -506.415477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.415477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.335396 (E_RNA) where: Base-Base interactions energy: -400.578 where: short stacking energy: -144.035 Base-Backbone interact. energy: -0.661 local terms energy: -106.095968 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -35.234 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: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -500.290355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.290355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.553901 (E_RNA) where: Base-Base interactions energy: -370.964 where: short stacking energy: -138.880 Base-Backbone interact. energy: -0.030 local terms energy: -132.817474 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 3.264 (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: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -617.685954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.685954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.201197 (E_RNA) where: Base-Base interactions energy: -447.131 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.001 local terms energy: -171.069223 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -49.101 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: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -609.432567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.432567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.652396 (E_RNA) where: Base-Base interactions energy: -447.681 where: short stacking energy: -172.741 Base-Backbone interact. energy: -0.000 local terms energy: -161.970916 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -599.831470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.831470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.214387 (E_RNA) where: Base-Base interactions energy: -432.691 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.001 local terms energy: -168.216479 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -553.346788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.346788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.918925 (E_RNA) where: Base-Base interactions energy: -413.118 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.272 local terms energy: -141.529292 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -549.735607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.735607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.404206 (E_RNA) where: Base-Base interactions energy: -408.293 where: short stacking energy: -152.034 Base-Backbone interact. energy: 2.287 local terms energy: -144.398421 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -524.196162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.196162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.631160 (E_RNA) where: Base-Base interactions energy: -393.691 where: short stacking energy: -142.239 Base-Backbone interact. energy: 0.572 local terms energy: -133.512129 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -498.813513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.813513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.858532 (E_RNA) where: Base-Base interactions energy: -374.399 where: short stacking energy: -137.351 Base-Backbone interact. energy: 0.058 local terms energy: -127.435763 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -509.440973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.440973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.034522 (E_RNA) where: Base-Base interactions energy: -393.775 where: short stacking energy: -138.116 Base-Backbone interact. energy: 0.414 local terms energy: -119.673373 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -504.957827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.957827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.051739 (E_RNA) where: Base-Base interactions energy: -379.456 where: short stacking energy: -138.624 Base-Backbone interact. energy: 0.864 local terms energy: -127.616973 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -502.256289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.256289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.609764 (E_RNA) where: Base-Base interactions energy: -377.907 where: short stacking energy: -141.969 Base-Backbone interact. energy: -2.254 local terms energy: -122.448829 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -39.561 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: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -616.964886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.964886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.071708 (E_RNA) where: Base-Base interactions energy: -447.565 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.002 local terms energy: -169.505494 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -604.439056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.439056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.663836 (E_RNA) where: Base-Base interactions energy: -438.200 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.000 local terms energy: -166.712280 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -595.495604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.495604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.712398 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.360 local terms energy: -157.952683 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -48.580 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: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -538.543032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.543032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.158313 (E_RNA) where: Base-Base interactions energy: -403.288 where: short stacking energy: -146.694 Base-Backbone interact. energy: 0.414 local terms energy: -138.894321 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.610 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -536.816596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.816596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.984376 (E_RNA) where: Base-Base interactions energy: -399.915 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.090 local terms energy: -137.979592 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -507.942068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.942068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.559359 (E_RNA) where: Base-Base interactions energy: -381.767 where: short stacking energy: -145.190 Base-Backbone interact. energy: 0.462 local terms energy: -128.254773 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -508.079812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.079812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.216759 (E_RNA) where: Base-Base interactions energy: -374.748 where: short stacking energy: -134.583 Base-Backbone interact. energy: -0.048 local terms energy: -137.648662 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -503.861354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.861354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.434659 (E_RNA) where: Base-Base interactions energy: -367.821 where: short stacking energy: -127.434 Base-Backbone interact. energy: -0.049 local terms energy: -137.565552 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -502.990470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.990470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.348545 (E_RNA) where: Base-Base interactions energy: -376.164 where: short stacking energy: -140.847 Base-Backbone interact. energy: -0.079 local terms energy: -129.105904 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -509.898695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.898695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.600202 (E_RNA) where: Base-Base interactions energy: -391.316 where: short stacking energy: -140.147 Base-Backbone interact. energy: -0.731 local terms energy: -118.553175 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -612.873386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.873386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.073632 (E_RNA) where: Base-Base interactions energy: -446.241 where: short stacking energy: -171.980 Base-Backbone interact. energy: -0.616 local terms energy: -166.836039 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -609.955395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.955395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.261996 (E_RNA) where: Base-Base interactions energy: -447.519 where: short stacking energy: -175.864 Base-Backbone interact. energy: -0.001 local terms energy: -162.742388 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -591.241299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.241299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.936798 (E_RNA) where: Base-Base interactions energy: -428.837 where: short stacking energy: -170.424 Base-Backbone interact. energy: -0.215 local terms energy: -162.885067 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -49.357 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: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -551.045941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.045941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.888064 (E_RNA) where: Base-Base interactions energy: -400.882 where: short stacking energy: -146.405 Base-Backbone interact. energy: -0.336 local terms energy: -151.669513 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -41.999 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: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -526.455277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.455277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.431710 (E_RNA) where: Base-Base interactions energy: -393.869 where: short stacking energy: -153.363 Base-Backbone interact. energy: -0.574 local terms energy: -134.988953 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -530.174777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.174777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.376739 (E_RNA) where: Base-Base interactions energy: -388.096 where: short stacking energy: -148.592 Base-Backbone interact. energy: 0.672 local terms energy: -144.952617 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -38.535 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: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -520.056191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.056191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.484697 (E_RNA) where: Base-Base interactions energy: -387.320 where: short stacking energy: -145.263 Base-Backbone interact. energy: -0.026 local terms energy: -134.139314 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -500.859239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.859239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.318302 (E_RNA) where: Base-Base interactions energy: -370.584 where: short stacking energy: -139.371 Base-Backbone interact. energy: 4.539 local terms energy: -137.928185 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -509.244158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.244158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.803179 (E_RNA) where: Base-Base interactions energy: -386.955 where: short stacking energy: -139.350 Base-Backbone interact. energy: 5.256 local terms energy: -129.104605 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -496.685714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.685714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.889763 (E_RNA) where: Base-Base interactions energy: -375.468 where: short stacking energy: -135.265 Base-Backbone interact. energy: -0.090 local terms energy: -125.955425 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -618.154414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.154414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.258150 (E_RNA) where: Base-Base interactions energy: -449.591 where: short stacking energy: -175.756 Base-Backbone interact. energy: -0.043 local terms energy: -169.410891 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -608.509826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.509826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.762223 (E_RNA) where: Base-Base interactions energy: -443.780 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.518 local terms energy: -164.464384 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -596.132321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.132321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.000953 (E_RNA) where: Base-Base interactions energy: -433.632 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.001 local terms energy: -163.368158 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.461 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: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -551.821146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.821146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.598588 (E_RNA) where: Base-Base interactions energy: -412.348 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.044 local terms energy: -141.206109 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 1.777 (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: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -545.869984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.869984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.659875 (E_RNA) where: Base-Base interactions energy: -422.528 where: short stacking energy: -160.209 Base-Backbone interact. energy: 5.432 local terms energy: -130.986294 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -547.773878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.773878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.631279 (E_RNA) where: Base-Base interactions energy: -404.549 where: short stacking energy: -146.618 Base-Backbone interact. energy: 2.661 local terms energy: -146.742956 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -36.975 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: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -521.728567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.728567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.113414 (E_RNA) where: Base-Base interactions energy: -382.664 where: short stacking energy: -142.442 Base-Backbone interact. energy: 0.734 local terms energy: -142.182523 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -532.567047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.567047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.723963 (E_RNA) where: Base-Base interactions energy: -400.958 where: short stacking energy: -148.425 Base-Backbone interact. energy: -1.079 local terms energy: -133.687247 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 3.157 (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: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -508.389669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.389669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.999583 (E_RNA) where: Base-Base interactions energy: -376.629 where: short stacking energy: -138.896 Base-Backbone interact. energy: -0.153 local terms energy: -133.217652 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -483.272977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.272977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.204623 (E_RNA) where: Base-Base interactions energy: -363.562 where: short stacking energy: -135.015 Base-Backbone interact. energy: 2.836 local terms energy: -124.478600 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -618.840163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.840163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.051016 (E_RNA) where: Base-Base interactions energy: -453.610 where: short stacking energy: -176.186 Base-Backbone interact. energy: -0.000 local terms energy: -165.440326 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -617.416205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.416205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.733493 (E_RNA) where: Base-Base interactions energy: -450.842 where: short stacking energy: -175.920 Base-Backbone interact. energy: -0.002 local terms energy: -166.974187 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -601.521662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.521662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.828813 (E_RNA) where: Base-Base interactions energy: -444.900 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.001 local terms energy: -156.927292 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -48.269 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: 452 Temperature: 1.050000 Total energy: -533.103782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.103782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.170114 (E_RNA) where: Base-Base interactions energy: -402.828 where: short stacking energy: -145.223 Base-Backbone interact. energy: 1.527 local terms energy: -135.436333 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.568 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -556.466825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.466825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.825407 (E_RNA) where: Base-Base interactions energy: -411.950 where: short stacking energy: -152.812 Base-Backbone interact. energy: 2.415 local terms energy: -147.829189 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.359 (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: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -530.862172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.862172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.843171 (E_RNA) where: Base-Base interactions energy: -408.370 where: short stacking energy: -155.159 Base-Backbone interact. energy: 1.352 local terms energy: -124.825819 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -535.405038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.405038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.803416 (E_RNA) where: Base-Base interactions energy: -398.651 where: short stacking energy: -150.438 Base-Backbone interact. energy: 0.742 local terms energy: -138.894025 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -500.394037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.394037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.898983 (E_RNA) where: Base-Base interactions energy: -371.593 where: short stacking energy: -135.514 Base-Backbone interact. energy: -0.184 local terms energy: -130.121454 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -500.691661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.691661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.923282 (E_RNA) where: Base-Base interactions energy: -386.713 where: short stacking energy: -140.047 Base-Backbone interact. energy: -0.619 local terms energy: -116.591553 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -482.253273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.253273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.524967 (E_RNA) where: Base-Base interactions energy: -355.785 where: short stacking energy: -133.426 Base-Backbone interact. energy: -0.429 local terms energy: -131.311024 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -615.494185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.494185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.570250 (E_RNA) where: Base-Base interactions energy: -449.157 where: short stacking energy: -175.750 Base-Backbone interact. energy: -0.002 local terms energy: -166.411502 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -51.305 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: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -615.323296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.323296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.323296 (E_RNA) where: Base-Base interactions energy: -440.546 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.278 local terms energy: -174.750774 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -599.472795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.472795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.563036 (E_RNA) where: Base-Base interactions energy: -435.684 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.042 local terms energy: -164.741188 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -542.213558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.213558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.949383 (E_RNA) where: Base-Base interactions energy: -405.473 where: short stacking energy: -152.314 Base-Backbone interact. energy: 0.707 local terms energy: -138.537748 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -560.536160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.536160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.978353 (E_RNA) where: Base-Base interactions energy: -418.966 where: short stacking energy: -152.815 Base-Backbone interact. energy: 1.744 local terms energy: -143.755847 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -557.054507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.054507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.519019 (E_RNA) where: Base-Base interactions energy: -423.252 where: short stacking energy: -164.417 Base-Backbone interact. energy: 1.144 local terms energy: -135.411415 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -541.238794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.238794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.513159 (E_RNA) where: Base-Base interactions energy: -404.015 where: short stacking energy: -148.109 Base-Backbone interact. energy: 1.173 local terms energy: -138.671028 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -37.176 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: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -523.095388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.095388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.913729 (E_RNA) where: Base-Base interactions energy: -391.149 where: short stacking energy: -140.152 Base-Backbone interact. energy: 0.605 local terms energy: -133.370151 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -497.871795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.871795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.531640 (E_RNA) where: Base-Base interactions energy: -378.696 where: short stacking energy: -139.446 Base-Backbone interact. energy: -1.544 local terms energy: -119.291816 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -490.584951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.584951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.323799 (E_RNA) where: Base-Base interactions energy: -366.193 where: short stacking energy: -130.082 Base-Backbone interact. energy: 1.113 local terms energy: -128.243906 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 2.739 (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: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -608.140107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.140107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.560198 (E_RNA) where: Base-Base interactions energy: -441.272 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.002 local terms energy: -167.286090 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -608.894791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.894791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.670530 (E_RNA) where: Base-Base interactions energy: -450.287 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.157 local terms energy: -160.015875 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -601.434048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.434048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.658314 (E_RNA) where: Base-Base interactions energy: -440.895 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.279 local terms energy: -162.804331 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -537.986674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.986674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.690626 (E_RNA) where: Base-Base interactions energy: -394.332 where: short stacking energy: -140.568 Base-Backbone interact. energy: -0.004 local terms energy: -145.508824 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 1.704 (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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -560.093896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.093896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.723224 (E_RNA) where: Base-Base interactions energy: -411.877 where: short stacking energy: -152.487 Base-Backbone interact. energy: 2.750 local terms energy: -152.596639 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -551.617137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.617137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.439389 (E_RNA) where: Base-Base interactions energy: -411.741 where: short stacking energy: -155.093 Base-Backbone interact. energy: -0.486 local terms energy: -140.626429 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -499.678238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.678238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.183317 (E_RNA) where: Base-Base interactions energy: -364.129 where: short stacking energy: -129.628 Base-Backbone interact. energy: 0.129 local terms energy: -139.183534 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -505.836183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.836183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.359168 (E_RNA) where: Base-Base interactions energy: -381.961 where: short stacking energy: -141.420 Base-Backbone interact. energy: -0.282 local terms energy: -125.115899 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -491.813834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.813834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.750856 (E_RNA) where: Base-Base interactions energy: -387.144 where: short stacking energy: -132.479 Base-Backbone interact. energy: -0.181 local terms energy: -106.425826 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 1.937 (S_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: 454 Temperature: 1.350000 Total energy: -499.082006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.082006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.924582 (E_RNA) where: Base-Base interactions energy: -375.782 where: short stacking energy: -137.241 Base-Backbone interact. energy: 1.980 local terms energy: -127.123167 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -615.163141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.163141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.365090 (E_RNA) where: Base-Base interactions energy: -445.721 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.000 local terms energy: -169.643152 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -50.535 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: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -604.880048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.880048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.067812 (E_RNA) where: Base-Base interactions energy: -443.346 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.045 local terms energy: -161.676693 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -49.988 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: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -594.782199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.782199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.548688 (E_RNA) where: Base-Base interactions energy: -442.020 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.004 local terms energy: -153.524839 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -570.369492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.369492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.648519 (E_RNA) where: Base-Base interactions energy: -430.420 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.999 local terms energy: -139.230279 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -531.527030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.527030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.561271 (E_RNA) where: Base-Base interactions energy: -390.189 where: short stacking energy: -138.410 Base-Backbone interact. energy: -0.117 local terms energy: -142.713851 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -551.746183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.746183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.393593 (E_RNA) where: Base-Base interactions energy: -417.631 where: short stacking energy: -155.970 Base-Backbone interact. energy: -1.054 local terms energy: -133.779457 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -513.768111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.768111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.847099 (E_RNA) where: Base-Base interactions energy: -392.967 where: short stacking energy: -144.238 Base-Backbone interact. energy: -0.267 local terms energy: -122.613146 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -497.866135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.866135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.242570 (E_RNA) where: Base-Base interactions energy: -373.375 where: short stacking energy: -139.625 Base-Backbone interact. energy: -0.040 local terms energy: -126.828113 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -502.431122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.431122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.253119 (E_RNA) where: Base-Base interactions energy: -375.524 where: short stacking energy: -136.003 Base-Backbone interact. energy: -0.182 local terms energy: -130.547345 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -488.642808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.642808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.765185 (E_RNA) where: Base-Base interactions energy: -360.701 where: short stacking energy: -134.355 Base-Backbone interact. energy: 0.079 local terms energy: -132.143360 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -609.398590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.398590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.437411 (E_RNA) where: Base-Base interactions energy: -444.161 where: short stacking energy: -170.795 Base-Backbone interact. energy: -0.000 local terms energy: -166.570856 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -601.212686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.212686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.344889 (E_RNA) where: Base-Base interactions energy: -442.492 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.001 local terms energy: -158.851917 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -601.010528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.010528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.130885 (E_RNA) where: Base-Base interactions energy: -436.087 where: short stacking energy: -161.251 Base-Backbone interact. energy: -0.042 local terms energy: -165.001936 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -563.155954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.155954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.841865 (E_RNA) where: Base-Base interactions energy: -413.435 where: short stacking energy: -150.277 Base-Backbone interact. energy: 0.142 local terms energy: -150.549602 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -555.004088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.004088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.329433 (E_RNA) where: Base-Base interactions energy: -414.444 where: short stacking energy: -162.971 Base-Backbone interact. energy: 0.644 local terms energy: -142.529670 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -521.014985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.014985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.798759 (E_RNA) where: Base-Base interactions energy: -382.900 where: short stacking energy: -141.804 Base-Backbone interact. energy: 1.823 local terms energy: -140.720831 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -37.276 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: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -518.389559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.389559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.292979 (E_RNA) where: Base-Base interactions energy: -385.388 where: short stacking energy: -143.790 Base-Backbone interact. energy: -0.346 local terms energy: -136.559552 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -37.330 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: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -508.580742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.580742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.248523 (E_RNA) where: Base-Base interactions energy: -384.533 where: short stacking energy: -140.224 Base-Backbone interact. energy: -0.270 local terms energy: -125.445633 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 1.668 (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: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -502.969580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.969580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.637876 (E_RNA) where: Base-Base interactions energy: -386.114 where: short stacking energy: -139.006 Base-Backbone interact. energy: -0.519 local terms energy: -117.599966 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -486.856263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.856263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.076469 (E_RNA) where: Base-Base interactions energy: -363.668 where: short stacking energy: -131.811 Base-Backbone interact. energy: -0.438 local terms energy: -125.494345 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -616.962946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.962946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.319269 (E_RNA) where: Base-Base interactions energy: -450.746 where: short stacking energy: -176.251 Base-Backbone interact. energy: -0.002 local terms energy: -167.369893 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -603.385810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.385810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.447998 (E_RNA) where: Base-Base interactions energy: -447.474 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.000 local terms energy: -155.973693 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -603.317427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.317427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.692838 (E_RNA) where: Base-Base interactions energy: -440.864 where: short stacking energy: -170.927 Base-Backbone interact. energy: -0.001 local terms energy: -162.827638 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -561.306056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.306056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.197756 (E_RNA) where: Base-Base interactions energy: -414.843 where: short stacking energy: -155.651 Base-Backbone interact. energy: 3.286 local terms energy: -150.640287 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -564.227360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.227360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.587539 (E_RNA) where: Base-Base interactions energy: -420.324 where: short stacking energy: -155.522 Base-Backbone interact. energy: 2.065 local terms energy: -146.328483 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -528.334468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.334468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.615857 (E_RNA) where: Base-Base interactions energy: -388.111 where: short stacking energy: -141.384 Base-Backbone interact. energy: 0.705 local terms energy: -143.209856 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 2.281 (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: 457 Temperature: 1.200000 Total energy: -524.672339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.672339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.163473 (E_RNA) where: Base-Base interactions energy: -389.213 where: short stacking energy: -154.113 Base-Backbone interact. energy: -0.367 local terms energy: -136.583541 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 1.491 (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: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -526.463770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.463770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.968198 (E_RNA) where: Base-Base interactions energy: -392.835 where: short stacking energy: -140.773 Base-Backbone interact. energy: -0.487 local terms energy: -135.876226 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -507.614730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.614730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.933942 (E_RNA) where: Base-Base interactions energy: -372.174 where: short stacking energy: -135.303 Base-Backbone interact. energy: -0.438 local terms energy: -137.322090 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -36.548 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: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -492.071769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.071769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.189222 (E_RNA) where: Base-Base interactions energy: -379.282 where: short stacking energy: -138.197 Base-Backbone interact. energy: -0.896 local terms energy: -116.011108 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -609.976149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.976149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.238350 (E_RNA) where: Base-Base interactions energy: -445.934 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.587 local terms energy: -163.717541 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -597.459944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.459944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.875393 (E_RNA) where: Base-Base interactions energy: -434.975 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.280 local terms energy: -162.620710 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -48.557 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: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -602.176747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.176747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.552984 (E_RNA) where: Base-Base interactions energy: -436.935 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.000 local terms energy: -165.617992 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -566.386390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.386390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.941743 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -159.376 Base-Backbone interact. energy: 1.797 local terms energy: -150.779153 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -567.836610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.836610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.298356 (E_RNA) where: Base-Base interactions energy: -429.476 where: short stacking energy: -157.811 Base-Backbone interact. energy: -1.744 local terms energy: -137.077839 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -527.595386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.595386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.279898 (E_RNA) where: Base-Base interactions energy: -395.462 where: short stacking energy: -146.002 Base-Backbone interact. energy: 0.467 local terms energy: -133.285681 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -563.700345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.700345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.792071 (E_RNA) where: Base-Base interactions energy: -431.096 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.172 local terms energy: -132.788634 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -511.262420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.262420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.960183 (E_RNA) where: Base-Base interactions energy: -388.761 where: short stacking energy: -142.103 Base-Backbone interact. energy: 0.985 local terms energy: -124.183348 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -36.554 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: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -488.637318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.637318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.302717 (E_RNA) where: Base-Base interactions energy: -372.974 where: short stacking energy: -135.843 Base-Backbone interact. energy: -0.204 local terms energy: -116.124012 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -493.500352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.500352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.114410 (E_RNA) where: Base-Base interactions energy: -375.688 where: short stacking energy: -139.823 Base-Backbone interact. energy: 1.830 local terms energy: -123.257139 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -611.725291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.725291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.978159 (E_RNA) where: Base-Base interactions energy: -447.121 where: short stacking energy: -169.491 Base-Backbone interact. energy: -0.042 local terms energy: -165.158789 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.253 (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: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -613.978538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.978538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.157358 (E_RNA) where: Base-Base interactions energy: -448.479 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.012 local terms energy: -165.666305 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -601.804647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.804647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.295041 (E_RNA) where: Base-Base interactions energy: -438.506 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.000 local terms energy: -163.788337 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -50.953 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: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -575.370322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.370322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.164964 (E_RNA) where: Base-Base interactions energy: -429.551 where: short stacking energy: -158.299 Base-Backbone interact. energy: -1.182 local terms energy: -145.431445 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -562.259219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.259219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.515023 (E_RNA) where: Base-Base interactions energy: -418.305 where: short stacking energy: -151.685 Base-Backbone interact. energy: 2.920 local terms energy: -147.130647 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -539.785654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.785654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.243694 (E_RNA) where: Base-Base interactions energy: -406.939 where: short stacking energy: -152.722 Base-Backbone interact. energy: 1.700 local terms energy: -135.530939 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -514.348779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.348779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.076140 (E_RNA) where: Base-Base interactions energy: -390.978 where: short stacking energy: -145.633 Base-Backbone interact. energy: -0.071 local terms energy: -124.027344 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -485.488981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.488981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.609419 (E_RNA) where: Base-Base interactions energy: -357.981 where: short stacking energy: -124.943 Base-Backbone interact. energy: -0.014 local terms energy: -129.613935 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -513.761164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.761164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.486031 (E_RNA) where: Base-Base interactions energy: -390.992 where: short stacking energy: -146.329 Base-Backbone interact. energy: 4.870 local terms energy: -130.363901 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -486.524058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.524058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.864348 (E_RNA) where: Base-Base interactions energy: -362.503 where: short stacking energy: -137.404 Base-Backbone interact. energy: -0.041 local terms energy: -129.320529 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -38.798 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: 460 Temperature: 0.900000 Total energy: -613.127038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.127038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.428697 (E_RNA) where: Base-Base interactions energy: -443.129 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.001 local terms energy: -170.298453 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -48.785 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: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -605.655453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.655453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.946289 (E_RNA) where: Base-Base interactions energy: -450.550 where: short stacking energy: -171.803 Base-Backbone interact. energy: -0.004 local terms energy: -155.695608 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -597.012632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.012632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.083447 (E_RNA) where: Base-Base interactions energy: -436.495 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.197 local terms energy: -160.467988 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -570.571064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.571064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.976545 (E_RNA) where: Base-Base interactions energy: -421.945 where: short stacking energy: -153.872 Base-Backbone interact. energy: -1.115 local terms energy: -147.916103 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -557.471813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.471813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.918063 (E_RNA) where: Base-Base interactions energy: -419.261 where: short stacking energy: -154.819 Base-Backbone interact. energy: 3.004 local terms energy: -141.661040 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -41.419 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: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -534.891699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.891699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.090380 (E_RNA) where: Base-Base interactions energy: -392.671 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.061 local terms energy: -143.358329 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -507.412715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.412715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.631823 (E_RNA) where: Base-Base interactions energy: -382.944 where: short stacking energy: -133.876 Base-Backbone interact. energy: 1.298 local terms energy: -126.986000 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -38.232 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: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -512.582861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.582861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.659892 (E_RNA) where: Base-Base interactions energy: -386.617 where: short stacking energy: -134.940 Base-Backbone interact. energy: -0.895 local terms energy: -126.148322 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -502.305874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.305874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.884818 (E_RNA) where: Base-Base interactions energy: -375.749 where: short stacking energy: -141.060 Base-Backbone interact. energy: -1.034 local terms energy: -126.101001 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -37.531 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: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -482.878708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.878708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.593769 (E_RNA) where: Base-Base interactions energy: -357.488 where: short stacking energy: -133.176 Base-Backbone interact. energy: -0.751 local terms energy: -126.354564 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -34.678 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: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -616.311924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.311924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.455733 (E_RNA) where: Base-Base interactions energy: -451.656 where: short stacking energy: -173.942 Base-Backbone interact. energy: -0.000 local terms energy: -164.799286 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -51.269 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: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -607.602502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.602502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.758736 (E_RNA) where: Base-Base interactions energy: -447.963 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.001 local terms energy: -159.793963 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -592.433160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.433160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.497186 (E_RNA) where: Base-Base interactions energy: -437.611 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.002 local terms energy: -155.883378 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -559.594668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.594668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.896843 (E_RNA) where: Base-Base interactions energy: -414.128 where: short stacking energy: -148.371 Base-Backbone interact. energy: 3.494 local terms energy: -149.352985 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -557.505274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.505274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.114131 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -151.182 Base-Backbone interact. energy: 0.283 local terms energy: -148.533531 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -42.255 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: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -552.975160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.975160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.770619 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -155.479 Base-Backbone interact. energy: 4.566 local terms energy: -134.554521 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -39.945 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: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -528.748244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.748244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.434855 (E_RNA) where: Base-Base interactions energy: -402.876 where: short stacking energy: -142.229 Base-Backbone interact. energy: 0.227 local terms energy: -126.786767 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -36.917 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: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -494.401504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.401504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.117864 (E_RNA) where: Base-Base interactions energy: -369.668 where: short stacking energy: -132.917 Base-Backbone interact. energy: 2.386 local terms energy: -129.835101 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -500.099831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.099831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.122857 (E_RNA) where: Base-Base interactions energy: -369.819 where: short stacking energy: -136.307 Base-Backbone interact. energy: -0.268 local terms energy: -132.035388 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -503.172299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.172299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.569403 (E_RNA) where: Base-Base interactions energy: -383.916 where: short stacking energy: -141.769 Base-Backbone interact. energy: 3.613 local terms energy: -125.266344 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 2.397 (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: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -615.650516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.650516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.738297 (E_RNA) where: Base-Base interactions energy: -453.198 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.041 local terms energy: -162.499236 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -607.204108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.204108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.459789 (E_RNA) where: Base-Base interactions energy: -446.174 where: short stacking energy: -170.028 Base-Backbone interact. energy: -0.000 local terms energy: -161.285079 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -596.070639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.070639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.519304 (E_RNA) where: Base-Base interactions energy: -436.245 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.001 local terms energy: -160.273802 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -575.343384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.343384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.542866 (E_RNA) where: Base-Base interactions energy: -424.568 where: short stacking energy: -162.064 Base-Backbone interact. energy: 1.066 local terms energy: -152.040946 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -41.128 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: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -548.221718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.221718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.565787 (E_RNA) where: Base-Base interactions energy: -409.786 where: short stacking energy: -153.570 Base-Backbone interact. energy: 0.097 local terms energy: -138.877040 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -41.623 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: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -543.093018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.093018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.540601 (E_RNA) where: Base-Base interactions energy: -399.764 where: short stacking energy: -146.555 Base-Backbone interact. energy: 0.088 local terms energy: -143.865124 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -533.004528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.004528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.316059 (E_RNA) where: Base-Base interactions energy: -407.233 where: short stacking energy: -151.603 Base-Backbone interact. energy: -0.587 local terms energy: -126.495835 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -38.435 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: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -514.950032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.950032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.077929 (E_RNA) where: Base-Base interactions energy: -390.730 where: short stacking energy: -143.451 Base-Backbone interact. energy: 0.216 local terms energy: -127.562958 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -495.697792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.697792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.513911 (E_RNA) where: Base-Base interactions energy: -372.186 where: short stacking energy: -132.925 Base-Backbone interact. energy: 0.673 local terms energy: -126.000709 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 1.816 (S_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: 462 Temperature: 1.350000 Total energy: -495.156146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.156146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.911704 (E_RNA) where: Base-Base interactions energy: -377.809 where: short stacking energy: -133.418 Base-Backbone interact. energy: 0.628 local terms energy: -122.731135 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 4.756 (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: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -617.242166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.242166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.346279 (E_RNA) where: Base-Base interactions energy: -450.072 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.000 local terms energy: -167.274454 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -50.997 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: 463 Temperature: 0.950000 Total energy: -599.419210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.419210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.604342 (E_RNA) where: Base-Base interactions energy: -445.615 where: short stacking energy: -172.008 Base-Backbone interact. energy: -0.125 local terms energy: -153.864013 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -48.944 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: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -597.005794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.005794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.596383 (E_RNA) where: Base-Base interactions energy: -430.676 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.265 local terms energy: -166.655093 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -570.409342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.409342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.018339 (E_RNA) where: Base-Base interactions energy: -418.109 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.827 local terms energy: -153.082371 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -554.293472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.293472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.729534 (E_RNA) where: Base-Base interactions energy: -407.758 where: short stacking energy: -149.643 Base-Backbone interact. energy: -0.174 local terms energy: -146.797570 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -539.743577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.743577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.355545 (E_RNA) where: Base-Base interactions energy: -411.914 where: short stacking energy: -144.976 Base-Backbone interact. energy: 1.427 local terms energy: -129.868098 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -555.910764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.910764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.262944 (E_RNA) where: Base-Base interactions energy: -416.930 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.093 local terms energy: -139.239384 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -512.598733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.598733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.604296 (E_RNA) where: Base-Base interactions energy: -380.660 where: short stacking energy: -140.701 Base-Backbone interact. energy: 1.195 local terms energy: -136.138680 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -38.372 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: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -530.243975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.243975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.780731 (E_RNA) where: Base-Base interactions energy: -392.762 where: short stacking energy: -146.850 Base-Backbone interact. energy: -0.033 local terms energy: -138.985996 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -491.578929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.578929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.967908 (E_RNA) where: Base-Base interactions energy: -360.582 where: short stacking energy: -132.899 Base-Backbone interact. energy: 0.493 local terms energy: -133.879248 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -621.900945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.900945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.953622 (E_RNA) where: Base-Base interactions energy: -454.040 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.002 local terms energy: -167.911940 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -52.037 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: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -604.795503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.795503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.152242 (E_RNA) where: Base-Base interactions energy: -439.385 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.004 local terms energy: -166.193207 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -588.414019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.414019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.790020 (E_RNA) where: Base-Base interactions energy: -442.433 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.011 local terms energy: -146.346249 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -570.231125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.231125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.944871 (E_RNA) where: Base-Base interactions energy: -419.628 where: short stacking energy: -156.740 Base-Backbone interact. energy: 0.609 local terms energy: -151.926218 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -549.468729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.468729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.692368 (E_RNA) where: Base-Base interactions energy: -403.072 where: short stacking energy: -151.304 Base-Backbone interact. energy: 2.454 local terms energy: -150.074546 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -551.355440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.355440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.867962 (E_RNA) where: Base-Base interactions energy: -407.695 where: short stacking energy: -148.150 Base-Backbone interact. energy: 0.114 local terms energy: -144.287138 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -515.384917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.384917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.285554 (E_RNA) where: Base-Base interactions energy: -384.580 where: short stacking energy: -141.871 Base-Backbone interact. energy: -0.508 local terms energy: -132.196757 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -513.841237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.841237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.981077 (E_RNA) where: Base-Base interactions energy: -387.671 where: short stacking energy: -144.053 Base-Backbone interact. energy: 3.971 local terms energy: -132.919514 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -513.607095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.607095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.386870 (E_RNA) where: Base-Base interactions energy: -372.361 where: short stacking energy: -137.530 Base-Backbone interact. energy: -0.248 local terms energy: -141.777361 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -492.150412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.150412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.234489 (E_RNA) where: Base-Base interactions energy: -371.666 where: short stacking energy: -139.050 Base-Backbone interact. energy: -0.050 local terms energy: -121.518006 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -611.591947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.591947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.851114 (E_RNA) where: Base-Base interactions energy: -449.290 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.005 local terms energy: -162.556149 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -48.717 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: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -610.440183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.440183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.755776 (E_RNA) where: Base-Base interactions energy: -442.054 where: short stacking energy: -168.439 Base-Backbone interact. energy: -0.177 local terms energy: -168.772129 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -599.296670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.296670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.705881 (E_RNA) where: Base-Base interactions energy: -440.118 where: short stacking energy: -171.164 Base-Backbone interact. energy: -0.001 local terms energy: -159.587116 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -51.015 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: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -558.999582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.999582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.286481 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.455 local terms energy: -140.105790 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -553.255122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.255122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.876137 (E_RNA) where: Base-Base interactions energy: -419.311 where: short stacking energy: -156.132 Base-Backbone interact. energy: 0.273 local terms energy: -134.838068 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -523.112282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.112282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.492928 (E_RNA) where: Base-Base interactions energy: -393.323 where: short stacking energy: -150.049 Base-Backbone interact. energy: 0.297 local terms energy: -131.467467 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -37.080 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: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -529.153127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.153127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.117015 (E_RNA) where: Base-Base interactions energy: -395.824 where: short stacking energy: -146.042 Base-Backbone interact. energy: -0.069 local terms energy: -134.224453 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -39.924 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: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -527.174035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.174035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.822602 (E_RNA) where: Base-Base interactions energy: -401.681 where: short stacking energy: -140.482 Base-Backbone interact. energy: 0.257 local terms energy: -126.398841 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -38.201 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: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -507.713719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.713719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.643062 (E_RNA) where: Base-Base interactions energy: -383.428 where: short stacking energy: -139.041 Base-Backbone interact. energy: -1.011 local terms energy: -125.350104 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -476.126546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.126546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.677611 (E_RNA) where: Base-Base interactions energy: -365.696 where: short stacking energy: -124.757 Base-Backbone interact. energy: 1.708 local terms energy: -113.689983 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -624.277371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.277371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.426545 (E_RNA) where: Base-Base interactions energy: -451.815 where: short stacking energy: -174.566 Base-Backbone interact. energy: -0.124 local terms energy: -172.949576 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -610.108007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.108007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.215772 (E_RNA) where: Base-Base interactions energy: -449.347 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.003 local terms energy: -160.866194 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -604.678298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.678298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.950000 (E_RNA) where: Base-Base interactions energy: -442.255 where: short stacking energy: -170.923 Base-Backbone interact. energy: -0.001 local terms energy: -162.694026 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -50.113 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: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -562.666474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.666474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.302639 (E_RNA) where: Base-Base interactions energy: -412.864 where: short stacking energy: -151.051 Base-Backbone interact. energy: 3.637 local terms energy: -154.076071 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -39.771 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: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -530.499546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.499546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.926694 (E_RNA) where: Base-Base interactions energy: -395.932 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.478 local terms energy: -137.517288 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 3.427 (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: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -554.365821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.365821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.189069 (E_RNA) where: Base-Base interactions energy: -419.312 where: short stacking energy: -154.299 Base-Backbone interact. energy: 1.747 local terms energy: -137.624706 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -41.565 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: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -537.512484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.512484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.906638 (E_RNA) where: Base-Base interactions energy: -408.516 where: short stacking energy: -144.727 Base-Backbone interact. energy: 6.229 local terms energy: -135.619514 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -42.275 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: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -511.831163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.831163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.765685 (E_RNA) where: Base-Base interactions energy: -394.582 where: short stacking energy: -145.833 Base-Backbone interact. energy: -0.016 local terms energy: -118.168063 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -35.952 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: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -509.287641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.287641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.991275 (E_RNA) where: Base-Base interactions energy: -383.965 where: short stacking energy: -147.626 Base-Backbone interact. energy: 0.719 local terms energy: -129.367872 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -469.060795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.060795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.208153 (E_RNA) where: Base-Base interactions energy: -352.897 where: short stacking energy: -126.971 Base-Backbone interact. energy: 0.108 local terms energy: -117.419536 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -620.021981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.021981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.227995 (E_RNA) where: Base-Base interactions energy: -451.387 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.001 local terms energy: -168.877448 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -605.337991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.337991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.408571 (E_RNA) where: Base-Base interactions energy: -443.667 where: short stacking energy: -173.646 Base-Backbone interact. energy: -0.003 local terms energy: -161.738278 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -603.684352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.684352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.728709 (E_RNA) where: Base-Base interactions energy: -447.275 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.019 local terms energy: -156.435073 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -564.536305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.536305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.020718 (E_RNA) where: Base-Base interactions energy: -418.696 where: short stacking energy: -153.111 Base-Backbone interact. energy: -0.424 local terms energy: -145.900258 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -532.682885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.682885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.471999 (E_RNA) where: Base-Base interactions energy: -398.413 where: short stacking energy: -145.803 Base-Backbone interact. energy: 0.253 local terms energy: -136.311486 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 1.789 (S_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: -549.986024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.986024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.962037 (E_RNA) where: Base-Base interactions energy: -405.102 where: short stacking energy: -150.508 Base-Backbone interact. energy: 0.207 local terms energy: -146.067124 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -43.242 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: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -531.770943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.770943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.297762 (E_RNA) where: Base-Base interactions energy: -395.874 where: short stacking energy: -148.020 Base-Backbone interact. energy: -0.315 local terms energy: -136.108519 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -529.269553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.269553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.935328 (E_RNA) where: Base-Base interactions energy: -414.829 where: short stacking energy: -152.301 Base-Backbone interact. energy: -0.134 local terms energy: -114.973041 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -37.541 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: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -519.895960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.895960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.416552 (E_RNA) where: Base-Base interactions energy: -392.646 where: short stacking energy: -145.823 Base-Backbone interact. energy: 1.030 local terms energy: -128.800768 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -38.060 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: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -495.450601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.450601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.313323 (E_RNA) where: Base-Base interactions energy: -377.220 where: short stacking energy: -133.429 Base-Backbone interact. energy: 3.320 local terms energy: -123.412648 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -38.059 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: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -608.826765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.826765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.288794 (E_RNA) where: Base-Base interactions energy: -452.577 where: short stacking energy: -172.348 Base-Backbone interact. energy: -0.000 local terms energy: -156.711787 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -47.457 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: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -610.308465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.308465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.758758 (E_RNA) where: Base-Base interactions energy: -445.596 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.124 local terms energy: -165.038400 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -604.307656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.307656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.586683 (E_RNA) where: Base-Base interactions energy: -449.915 where: short stacking energy: -173.491 Base-Backbone interact. energy: -0.001 local terms energy: -154.670113 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -566.436607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.436607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.151413 (E_RNA) where: Base-Base interactions energy: -425.305 where: short stacking energy: -154.383 Base-Backbone interact. energy: 0.499 local terms energy: -142.345575 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -40.759 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: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -570.302088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.302088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.839699 (E_RNA) where: Base-Base interactions energy: -428.705 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.883 local terms energy: -141.252048 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -43.323 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: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -527.801892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.801892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.358993 (E_RNA) where: Base-Base interactions energy: -395.106 where: short stacking energy: -140.988 Base-Backbone interact. energy: 2.945 local terms energy: -136.198150 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -38.580 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: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -541.758039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.758039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.775861 (E_RNA) where: Base-Base interactions energy: -403.853 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.149 local terms energy: -138.774246 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -529.054937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.054937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.768804 (E_RNA) where: Base-Base interactions energy: -397.047 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.131 local terms energy: -132.591629 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -501.338577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.338577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.502492 (E_RNA) where: Base-Base interactions energy: -376.338 where: short stacking energy: -130.332 Base-Backbone interact. energy: -0.056 local terms energy: -126.108729 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -36.694 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: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -498.382832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.382832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.643152 (E_RNA) where: Base-Base interactions energy: -368.068 where: short stacking energy: -138.382 Base-Backbone interact. energy: 1.533 local terms energy: -134.107970 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -606.325026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.325026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.511051 (E_RNA) where: Base-Base interactions energy: -438.073 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.575 local terms energy: -168.184985 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -605.734959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.734959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.183278 (E_RNA) where: Base-Base interactions energy: -436.894 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.009 local terms energy: -169.279959 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -604.019916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.019916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.180860 (E_RNA) where: Base-Base interactions energy: -442.923 where: short stacking energy: -168.484 Base-Backbone interact. energy: 0.132 local terms energy: -161.390177 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -50.699 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: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -583.224881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.224881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.706946 (E_RNA) where: Base-Base interactions energy: -428.813 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.124 local terms energy: -154.769955 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -560.665040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.665040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.012156 (E_RNA) where: Base-Base interactions energy: -411.562 where: short stacking energy: -152.377 Base-Backbone interact. energy: -1.031 local terms energy: -149.418848 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -43.503 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: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -537.678371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.678371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.463327 (E_RNA) where: Base-Base interactions energy: -390.390 where: short stacking energy: -138.211 Base-Backbone interact. energy: -0.667 local terms energy: -147.405481 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -38.404 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: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -524.804839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.804839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.638438 (E_RNA) where: Base-Base interactions energy: -397.495 where: short stacking energy: -146.682 Base-Backbone interact. energy: 4.486 local terms energy: -133.629507 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -40.166 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: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -540.612377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.612377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.012638 (E_RNA) where: Base-Base interactions energy: -407.506 where: short stacking energy: -143.013 Base-Backbone interact. energy: 1.141 local terms energy: -134.647224 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -39.358 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: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -499.804064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.804064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.525771 (E_RNA) where: Base-Base interactions energy: -373.205 where: short stacking energy: -128.545 Base-Backbone interact. energy: 1.804 local terms energy: -131.124905 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -33.994 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: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -496.903935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.903935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.209630 (E_RNA) where: Base-Base interactions energy: -375.550 where: short stacking energy: -144.977 Base-Backbone interact. energy: -0.780 local terms energy: -122.878818 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -614.788663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.788663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.140366 (E_RNA) where: Base-Base interactions energy: -447.208 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.001 local terms energy: -167.931629 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -602.650552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.650552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.977011 (E_RNA) where: Base-Base interactions energy: -442.433 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.124 local terms energy: -160.420226 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -51.500 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: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -605.748613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.748613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.918468 (E_RNA) where: Base-Base interactions energy: -436.380 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.002 local terms energy: -169.536680 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -567.536316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.536316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.823120 (E_RNA) where: Base-Base interactions energy: -424.392 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.548 local terms energy: -142.882821 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -579.494996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.494996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.880298 (E_RNA) where: Base-Base interactions energy: -439.005 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.932 local terms energy: -139.942705 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -542.196737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.196737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.622831 (E_RNA) where: Base-Base interactions energy: -405.269 where: short stacking energy: -144.329 Base-Backbone interact. energy: -0.169 local terms energy: -138.185028 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -540.715287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.715287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.652744 (E_RNA) where: Base-Base interactions energy: -402.111 where: short stacking energy: -148.972 Base-Backbone interact. energy: 1.096 local terms energy: -140.637847 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -38.728 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: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -528.051834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.051834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.956432 (E_RNA) where: Base-Base interactions energy: -394.004 where: short stacking energy: -151.127 Base-Backbone interact. energy: -1.099 local terms energy: -134.853670 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -497.175245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.175245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.622541 (E_RNA) where: Base-Base interactions energy: -370.787 where: short stacking energy: -138.902 Base-Backbone interact. energy: -1.230 local terms energy: -126.605699 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -38.853 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: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -493.593704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.593704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.429158 (E_RNA) where: Base-Base interactions energy: -370.327 where: short stacking energy: -135.749 Base-Backbone interact. energy: 0.786 local terms energy: -124.888625 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -614.804759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.804759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.846134 (E_RNA) where: Base-Base interactions energy: -447.766 where: short stacking energy: -170.975 Base-Backbone interact. energy: -0.001 local terms energy: -167.079275 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -601.578675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.578675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.700143 (E_RNA) where: Base-Base interactions energy: -443.093 where: short stacking energy: -173.975 Base-Backbone interact. energy: -0.085 local terms energy: -158.521344 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -590.028998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.028998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.387760 (E_RNA) where: Base-Base interactions energy: -437.255 where: short stacking energy: -163.721 Base-Backbone interact. energy: -0.156 local terms energy: -153.144057 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -572.532703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.532703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.832456 (E_RNA) where: Base-Base interactions energy: -437.245 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.739 local terms energy: -134.848489 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -40.208 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: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -563.111717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.111717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.846479 (E_RNA) where: Base-Base interactions energy: -425.537 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.285 local terms energy: -138.024645 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -39.687 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: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -548.310119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.310119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.782651 (E_RNA) where: Base-Base interactions energy: -412.219 where: short stacking energy: -153.198 Base-Backbone interact. energy: 0.068 local terms energy: -136.632102 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -37.177 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: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -534.321357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.321357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.257612 (E_RNA) where: Base-Base interactions energy: -406.613 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.455 local terms energy: -131.518973 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -525.859950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.859950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.825894 (E_RNA) where: Base-Base interactions energy: -402.029 where: short stacking energy: -144.941 Base-Backbone interact. energy: 0.004 local terms energy: -125.800794 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 1.966 (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: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -504.739479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.739479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.630525 (E_RNA) where: Base-Base interactions energy: -372.812 where: short stacking energy: -143.085 Base-Backbone interact. energy: 1.329 local terms energy: -137.146997 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -502.447944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.447944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.519012 (E_RNA) where: Base-Base interactions energy: -376.208 where: short stacking energy: -139.829 Base-Backbone interact. energy: -0.102 local terms energy: -128.593345 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -614.051056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.051056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.317780 (E_RNA) where: Base-Base interactions energy: -450.566 where: short stacking energy: -170.056 Base-Backbone interact. energy: -0.001 local terms energy: -163.750756 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -598.308242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.308242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.564531 (E_RNA) where: Base-Base interactions energy: -440.608 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.002 local terms energy: -157.954693 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -48.929 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: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -583.040636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.040636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.128843 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -155.156 Base-Backbone interact. energy: -1.760 local terms energy: -150.293568 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -588.245738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.245738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.539708 (E_RNA) where: Base-Base interactions energy: -441.591 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.213 local terms energy: -146.736274 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -540.418779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.418779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.293670 (E_RNA) where: Base-Base interactions energy: -408.597 where: short stacking energy: -149.078 Base-Backbone interact. energy: 2.936 local terms energy: -135.631882 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -539.308002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.308002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.856663 (E_RNA) where: Base-Base interactions energy: -396.472 where: short stacking energy: -148.878 Base-Backbone interact. energy: 0.362 local terms energy: -144.746868 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -541.410252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.410252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.381227 (E_RNA) where: Base-Base interactions energy: -416.071 where: short stacking energy: -151.847 Base-Backbone interact. energy: -0.137 local terms energy: -126.172896 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -37.859 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: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -530.897474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.897474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.821101 (E_RNA) where: Base-Base interactions energy: -397.821 where: short stacking energy: -143.501 Base-Backbone interact. energy: 4.788 local terms energy: -138.788147 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -38.231 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: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -495.439331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.439331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.001436 (E_RNA) where: Base-Base interactions energy: -367.857 where: short stacking energy: -127.032 Base-Backbone interact. energy: 0.393 local terms energy: -130.537804 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -497.136047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.136047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.643209 (E_RNA) where: Base-Base interactions energy: -389.934 where: short stacking energy: -141.412 Base-Backbone interact. energy: 5.886 local terms energy: -115.926016 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -611.758354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.758354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.795741 (E_RNA) where: Base-Base interactions energy: -450.268 where: short stacking energy: -171.496 Base-Backbone interact. energy: -0.243 local terms energy: -161.285258 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -574.424624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.424624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.010334 (E_RNA) where: Base-Base interactions energy: -423.682 where: short stacking energy: -150.693 Base-Backbone interact. energy: -0.574 local terms energy: -150.754744 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -591.529781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.529781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.714191 (E_RNA) where: Base-Base interactions energy: -435.012 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.004 local terms energy: -156.697690 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -48.905 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: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -584.689846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.689846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.133546 (E_RNA) where: Base-Base interactions energy: -440.483 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.007 local terms energy: -144.643650 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -50.612 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: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -546.510728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.510728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.753372 (E_RNA) where: Base-Base interactions energy: -417.520 where: short stacking energy: -150.500 Base-Backbone interact. energy: 1.210 local terms energy: -130.443486 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -549.515301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.515301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.992633 (E_RNA) where: Base-Base interactions energy: -411.449 where: short stacking energy: -147.215 Base-Backbone interact. energy: 2.186 local terms energy: -140.729373 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -542.013169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.013169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.003701 (E_RNA) where: Base-Base interactions energy: -415.547 where: short stacking energy: -150.691 Base-Backbone interact. energy: 3.041 local terms energy: -131.498063 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 1.991 (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: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -499.732728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.732728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.704657 (E_RNA) where: Base-Base interactions energy: -386.796 where: short stacking energy: -137.700 Base-Backbone interact. energy: 0.614 local terms energy: -119.522864 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -535.432356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.432356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.819241 (E_RNA) where: Base-Base interactions energy: -394.257 where: short stacking energy: -142.654 Base-Backbone interact. energy: -1.203 local terms energy: -141.359347 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -515.504596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.504596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.384588 (E_RNA) where: Base-Base interactions energy: -393.373 where: short stacking energy: -150.619 Base-Backbone interact. energy: 1.736 local terms energy: -125.747581 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -618.298196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.298196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.743170 (E_RNA) where: Base-Base interactions energy: -448.524 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.001 local terms energy: -170.218691 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -574.163281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.163281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.084899 (E_RNA) where: Base-Base interactions energy: -418.705 where: short stacking energy: -151.741 Base-Backbone interact. energy: -0.478 local terms energy: -156.986091 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -596.963268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.963268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.308168 (E_RNA) where: Base-Base interactions energy: -446.837 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.165 local terms energy: -150.718533 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -587.063967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.063967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.184264 (E_RNA) where: Base-Base interactions energy: -439.803 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.002 local terms energy: -147.570166 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -561.679267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.679267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.067348 (E_RNA) where: Base-Base interactions energy: -418.171 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.250 local terms energy: -143.646180 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -521.709458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.709458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.607864 (E_RNA) where: Base-Base interactions energy: -384.452 where: short stacking energy: -142.047 Base-Backbone interact. energy: -0.611 local terms energy: -140.545413 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -512.710480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.710480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.862724 (E_RNA) where: Base-Base interactions energy: -378.791 where: short stacking energy: -141.233 Base-Backbone interact. energy: 0.400 local terms energy: -140.471895 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -512.033654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.033654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.783643 (E_RNA) where: Base-Base interactions energy: -373.480 where: short stacking energy: -135.843 Base-Backbone interact. energy: -0.187 local terms energy: -141.116621 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -531.014234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.014234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.767519 (E_RNA) where: Base-Base interactions energy: -411.774 where: short stacking energy: -153.730 Base-Backbone interact. energy: 1.475 local terms energy: -121.468586 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -38.123 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: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -506.972576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.972576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.493174 (E_RNA) where: Base-Base interactions energy: -375.314 where: short stacking energy: -142.930 Base-Backbone interact. energy: -0.181 local terms energy: -133.998302 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -618.476352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.476352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.846663 (E_RNA) where: Base-Base interactions energy: -452.193 where: short stacking energy: -175.859 Base-Backbone interact. energy: -0.000 local terms energy: -166.653063 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -50.317 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: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -599.094566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.094566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.216002 (E_RNA) where: Base-Base interactions energy: -447.057 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.001 local terms energy: -152.369877 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -571.488198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.488198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.058115 (E_RNA) where: Base-Base interactions energy: -422.406 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.251 local terms energy: -149.401393 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -38.769 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: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -592.172736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.172736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.485624 (E_RNA) where: Base-Base interactions energy: -432.110 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.043 local terms energy: -160.333058 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -536.679706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.679706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.875194 (E_RNA) where: Base-Base interactions energy: -399.444 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.070 local terms energy: -138.361207 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -523.728490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.728490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.288100 (E_RNA) where: Base-Base interactions energy: -397.335 where: short stacking energy: -149.254 Base-Backbone interact. energy: -0.161 local terms energy: -128.792078 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -516.854669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.854669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.060547 (E_RNA) where: Base-Base interactions energy: -383.835 where: short stacking energy: -141.155 Base-Backbone interact. energy: 0.123 local terms energy: -134.348517 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -533.042764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.042764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.115794 (E_RNA) where: Base-Base interactions energy: -386.439 where: short stacking energy: -140.334 Base-Backbone interact. energy: -0.727 local terms energy: -150.949159 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -494.150676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.150676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.755678 (E_RNA) where: Base-Base interactions energy: -379.492 where: short stacking energy: -144.605 Base-Backbone interact. energy: -0.412 local terms energy: -118.851617 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -501.522033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.522033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.540834 (E_RNA) where: Base-Base interactions energy: -376.374 where: short stacking energy: -139.931 Base-Backbone interact. energy: -0.870 local terms energy: -128.296699 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -614.788825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.788825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.917435 (E_RNA) where: Base-Base interactions energy: -447.986 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.001 local terms energy: -166.930356 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -598.129805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.129805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.522273 (E_RNA) where: Base-Base interactions energy: -452.781 where: short stacking energy: -176.190 Base-Backbone interact. energy: -0.007 local terms energy: -147.019322 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -593.320591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.320591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.486229 (E_RNA) where: Base-Base interactions energy: -445.196 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.001 local terms energy: -148.289612 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -49.381 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: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -562.860349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.860349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.804199 (E_RNA) where: Base-Base interactions energy: -409.501 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.971 local terms energy: -153.331865 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -40.132 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: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -547.836669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.836669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.662330 (E_RNA) where: Base-Base interactions energy: -401.318 where: short stacking energy: -152.112 Base-Backbone interact. energy: -0.314 local terms energy: -147.030487 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -535.510438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.510438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.631524 (E_RNA) where: Base-Base interactions energy: -403.549 where: short stacking energy: -140.319 Base-Backbone interact. energy: -0.144 local terms energy: -132.938268 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -35.433 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: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -530.809528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.809528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.507409 (E_RNA) where: Base-Base interactions energy: -396.530 where: short stacking energy: -142.615 Base-Backbone interact. energy: 2.869 local terms energy: -137.846110 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -515.247482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.247482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.395335 (E_RNA) where: Base-Base interactions energy: -382.282 where: short stacking energy: -125.861 Base-Backbone interact. energy: 0.252 local terms energy: -136.365794 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -498.432590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.432590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.596064 (E_RNA) where: Base-Base interactions energy: -380.008 where: short stacking energy: -148.065 Base-Backbone interact. energy: 0.158 local terms energy: -121.745962 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -495.609499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.609499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.483772 (E_RNA) where: Base-Base interactions energy: -377.816 where: short stacking energy: -144.430 Base-Backbone interact. energy: -0.937 local terms energy: -122.269230 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -615.384894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.384894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.664551 (E_RNA) where: Base-Base interactions energy: -451.950 where: short stacking energy: -173.597 Base-Backbone interact. energy: -0.158 local terms energy: -163.556311 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -602.683426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.683426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.796277 (E_RNA) where: Base-Base interactions energy: -449.893 where: short stacking energy: -178.088 Base-Backbone interact. energy: -0.006 local terms energy: -153.173733 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -594.911892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.911892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.098005 (E_RNA) where: Base-Base interactions energy: -435.239 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.300 local terms energy: -159.558585 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -565.141529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.141529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.418970 (E_RNA) where: Base-Base interactions energy: -417.507 where: short stacking energy: -152.809 Base-Backbone interact. energy: -1.244 local terms energy: -146.667823 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -37.403 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: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -535.252958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.252958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.643043 (E_RNA) where: Base-Base interactions energy: -401.089 where: short stacking energy: -151.143 Base-Backbone interact. energy: 7.617 local terms energy: -143.171134 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 1.390 (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: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -536.174067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.174067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.192084 (E_RNA) where: Base-Base interactions energy: -398.472 where: short stacking energy: -147.610 Base-Backbone interact. energy: -0.130 local terms energy: -138.590659 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -541.114653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.114653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.810572 (E_RNA) where: Base-Base interactions energy: -416.493 where: short stacking energy: -148.732 Base-Backbone interact. energy: 2.878 local terms energy: -129.194918 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -500.011969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.011969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.360540 (E_RNA) where: Base-Base interactions energy: -381.672 where: short stacking energy: -139.797 Base-Backbone interact. energy: -0.108 local terms energy: -120.580734 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -521.094487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.094487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.550587 (E_RNA) where: Base-Base interactions energy: -400.571 where: short stacking energy: -148.008 Base-Backbone interact. energy: -0.046 local terms energy: -120.934137 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -488.324433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.324433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.757496 (E_RNA) where: Base-Base interactions energy: -370.788 where: short stacking energy: -138.192 Base-Backbone interact. energy: 2.802 local terms energy: -122.153662 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -620.593295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.593295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.042965 (E_RNA) where: Base-Base interactions energy: -449.997 where: short stacking energy: -174.621 Base-Backbone interact. energy: -0.197 local terms energy: -170.849210 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -52.854 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: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -613.736333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.736333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.900729 (E_RNA) where: Base-Base interactions energy: -449.151 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.001 local terms energy: -165.131860 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -600.082930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.082930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.562159 (E_RNA) where: Base-Base interactions energy: -446.952 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.001 local terms energy: -153.609861 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -48.458 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: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -561.306768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.306768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.031493 (E_RNA) where: Base-Base interactions energy: -415.222 where: short stacking energy: -150.561 Base-Backbone interact. energy: 0.072 local terms energy: -146.881039 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -527.331221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.331221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.013281 (E_RNA) where: Base-Base interactions energy: -389.784 where: short stacking energy: -137.505 Base-Backbone interact. energy: -0.877 local terms energy: -138.352279 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -39.517 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: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -549.932878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.932878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.148866 (E_RNA) where: Base-Base interactions energy: -411.956 where: short stacking energy: -155.999 Base-Backbone interact. energy: 2.103 local terms energy: -141.296149 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -494.275601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.275601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.839653 (E_RNA) where: Base-Base interactions energy: -372.750 where: short stacking energy: -140.668 Base-Backbone interact. energy: -0.650 local terms energy: -124.439123 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -530.608857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.608857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.054085 (E_RNA) where: Base-Base interactions energy: -397.348 where: short stacking energy: -143.313 Base-Backbone interact. energy: 2.701 local terms energy: -136.806840 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -513.306371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.306371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.413540 (E_RNA) where: Base-Base interactions energy: -376.926 where: short stacking energy: -136.217 Base-Backbone interact. energy: -0.055 local terms energy: -138.432459 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -38.246 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: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -481.167552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.167552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.051671 (E_RNA) where: Base-Base interactions energy: -364.209 where: short stacking energy: -136.492 Base-Backbone interact. energy: 4.034 local terms energy: -122.876629 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -37.020 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: 479 Temperature: 0.900000 Total energy: -612.029913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.029913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.184809 (E_RNA) where: Base-Base interactions energy: -445.873 where: short stacking energy: -173.105 Base-Backbone interact. energy: -0.001 local terms energy: -166.310477 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -51.415 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: 479 Temperature: 0.950000 Total energy: -607.312833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.312833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.374809 (E_RNA) where: Base-Base interactions energy: -439.807 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.240 local terms energy: -169.392632 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -592.937023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.937023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.198388 (E_RNA) where: Base-Base interactions energy: -438.072 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.001 local terms energy: -155.124960 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -50.322 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: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -551.159545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.159545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.637310 (E_RNA) where: Base-Base interactions energy: -411.046 where: short stacking energy: -146.168 Base-Backbone interact. energy: 1.915 local terms energy: -142.506146 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -531.607301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.607301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.898086 (E_RNA) where: Base-Base interactions energy: -394.222 where: short stacking energy: -146.732 Base-Backbone interact. energy: 0.934 local terms energy: -139.609245 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -556.659427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.659427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.965064 (E_RNA) where: Base-Base interactions energy: -421.422 where: short stacking energy: -158.237 Base-Backbone interact. energy: 1.418 local terms energy: -136.961379 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -39.354 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: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -511.184942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.184942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.689138 (E_RNA) where: Base-Base interactions energy: -375.003 where: short stacking energy: -136.614 Base-Backbone interact. energy: -0.014 local terms energy: -137.672459 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -527.264020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.264020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.027628 (E_RNA) where: Base-Base interactions energy: -396.588 where: short stacking energy: -137.163 Base-Backbone interact. energy: 0.058 local terms energy: -131.497095 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -517.638541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.638541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.623540 (E_RNA) where: Base-Base interactions energy: -387.600 where: short stacking energy: -138.443 Base-Backbone interact. energy: -2.106 local terms energy: -128.918188 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -38.468 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: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -487.066286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.066286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.008638 (E_RNA) where: Base-Base interactions energy: -374.600 where: short stacking energy: -142.629 Base-Backbone interact. energy: 0.564 local terms energy: -115.382569 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -610.582703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.582703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.062549 (E_RNA) where: Base-Base interactions energy: -448.289 where: short stacking energy: -172.414 Base-Backbone interact. energy: -0.000 local terms energy: -163.072040 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.480 (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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -613.814499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.814499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.911519 (E_RNA) where: Base-Base interactions energy: -452.055 where: short stacking energy: -175.215 Base-Backbone interact. energy: -0.000 local terms energy: -161.856402 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -592.730293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.730293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.383435 (E_RNA) where: Base-Base interactions energy: -437.841 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.002 local terms energy: -155.540669 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -49.438 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: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -559.267399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.267399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.613015 (E_RNA) where: Base-Base interactions energy: -418.614 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.265 local terms energy: -141.734650 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -555.550651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.550651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.936510 (E_RNA) where: Base-Base interactions energy: -429.727 where: short stacking energy: -158.319 Base-Backbone interact. energy: 0.861 local terms energy: -127.070555 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -545.484755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.484755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.778354 (E_RNA) where: Base-Base interactions energy: -404.387 where: short stacking energy: -157.265 Base-Backbone interact. energy: 1.138 local terms energy: -144.528496 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -530.552506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.552506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.224484 (E_RNA) where: Base-Base interactions energy: -398.786 where: short stacking energy: -150.282 Base-Backbone interact. energy: -2.248 local terms energy: -131.190287 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 1.672 (S_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: 480 Temperature: 1.250000 Total energy: -508.047329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.047329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.682580 (E_RNA) where: Base-Base interactions energy: -388.048 where: short stacking energy: -141.343 Base-Backbone interact. energy: 0.032 local terms energy: -121.665874 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 1.635 (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: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -503.877465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.877465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.402213 (E_RNA) where: Base-Base interactions energy: -383.158 where: short stacking energy: -131.796 Base-Backbone interact. energy: -0.361 local terms energy: -120.882706 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -494.836898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.836898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.403861 (E_RNA) where: Base-Base interactions energy: -370.356 where: short stacking energy: -140.851 Base-Backbone interact. energy: 2.252 local terms energy: -130.299724 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 3.567 (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: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -614.817456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.817456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.190589 (E_RNA) where: Base-Base interactions energy: -445.240 where: short stacking energy: -174.138 Base-Backbone interact. energy: -0.001 local terms energy: -169.949976 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -51.835 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: 481 Temperature: 0.950000 Total energy: -614.944054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.944054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.150824 (E_RNA) where: Base-Base interactions energy: -446.972 where: short stacking energy: -172.187 Base-Backbone interact. energy: -0.854 local terms energy: -167.325241 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -51.964 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: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -589.130083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.130083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.521087 (E_RNA) where: Base-Base interactions energy: -433.306 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.001 local terms energy: -156.214411 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -552.688639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.688639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.599364 (E_RNA) where: Base-Base interactions energy: -404.891 where: short stacking energy: -147.201 Base-Backbone interact. energy: 1.116 local terms energy: -149.824565 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -40.754 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: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -553.085792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.085792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.830176 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -154.118 Base-Backbone interact. energy: 1.469 local terms energy: -141.863221 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -527.449570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.449570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.141879 (E_RNA) where: Base-Base interactions energy: -394.100 where: short stacking energy: -142.399 Base-Backbone interact. energy: -0.803 local terms energy: -133.238448 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -550.121787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.121787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.312443 (E_RNA) where: Base-Base interactions energy: -403.090 where: short stacking energy: -148.998 Base-Backbone interact. energy: -0.435 local terms energy: -146.787626 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -512.734644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.734644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.946076 (E_RNA) where: Base-Base interactions energy: -386.238 where: short stacking energy: -143.119 Base-Backbone interact. energy: -0.244 local terms energy: -127.463923 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -37.943 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: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -506.725052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.725052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.821889 (E_RNA) where: Base-Base interactions energy: -386.898 where: short stacking energy: -140.726 Base-Backbone interact. energy: 1.182 local terms energy: -127.105672 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -492.138342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.138342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.768489 (E_RNA) where: Base-Base interactions energy: -374.161 where: short stacking energy: -137.314 Base-Backbone interact. energy: 0.855 local terms energy: -122.512141 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -614.972298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.972298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.143480 (E_RNA) where: Base-Base interactions energy: -460.470 where: short stacking energy: -178.261 Base-Backbone interact. energy: -0.002 local terms energy: -154.672088 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -602.785558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.785558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.084842 (E_RNA) where: Base-Base interactions energy: -446.782 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.003 local terms energy: -157.927157 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -599.922456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.922456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.241611 (E_RNA) where: Base-Base interactions energy: -440.861 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.006 local terms energy: -159.375302 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -558.337033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.337033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.596859 (E_RNA) where: Base-Base interactions energy: -413.195 where: short stacking energy: -149.124 Base-Backbone interact. energy: -0.933 local terms energy: -144.468274 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -39.790 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: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -567.105023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.105023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.313071 (E_RNA) where: Base-Base interactions energy: -431.140 where: short stacking energy: -159.033 Base-Backbone interact. energy: 2.180 local terms energy: -138.353510 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -39.862 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: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -558.577877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.577877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.246551 (E_RNA) where: Base-Base interactions energy: -412.559 where: short stacking energy: -147.643 Base-Backbone interact. energy: -0.545 local terms energy: -146.142779 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -542.026121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.026121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.621980 (E_RNA) where: Base-Base interactions energy: -408.332 where: short stacking energy: -145.340 Base-Backbone interact. energy: -0.400 local terms energy: -133.890181 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -38.217 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: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -506.197629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.197629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.822794 (E_RNA) where: Base-Base interactions energy: -375.271 where: short stacking energy: -141.135 Base-Backbone interact. energy: 3.316 local terms energy: -135.868045 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -508.069806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.069806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.856364 (E_RNA) where: Base-Base interactions energy: -390.210 where: short stacking energy: -143.365 Base-Backbone interact. energy: 1.572 local terms energy: -122.217512 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 2.787 (S_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: 482 Temperature: 1.350000 Total energy: -474.898289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.898289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.883935 (E_RNA) where: Base-Base interactions energy: -360.600 where: short stacking energy: -124.087 Base-Backbone interact. energy: -1.343 local terms energy: -117.995970 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -613.639763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.639763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.041515 (E_RNA) where: Base-Base interactions energy: -444.299 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.002 local terms energy: -169.740537 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -612.032343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.032343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.143952 (E_RNA) where: Base-Base interactions energy: -450.460 where: short stacking energy: -174.147 Base-Backbone interact. energy: -0.280 local terms energy: -161.403734 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -51.009 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: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -598.377157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.377157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.401861 (E_RNA) where: Base-Base interactions energy: -439.038 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.010 local terms energy: -159.354492 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -48.782 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: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -564.969396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.969396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.866440 (E_RNA) where: Base-Base interactions energy: -414.259 where: short stacking energy: -155.759 Base-Backbone interact. energy: 2.665 local terms energy: -154.272587 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -41.342 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: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -556.159616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.159616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.897685 (E_RNA) where: Base-Base interactions energy: -411.571 where: short stacking energy: -152.821 Base-Backbone interact. energy: 0.895 local terms energy: -146.750712 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -543.119225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.119225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.639124 (E_RNA) where: Base-Base interactions energy: -408.895 where: short stacking energy: -149.299 Base-Backbone interact. energy: 0.635 local terms energy: -135.378777 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -37.247 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: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -531.355360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.355360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.367221 (E_RNA) where: Base-Base interactions energy: -396.611 where: short stacking energy: -138.797 Base-Backbone interact. energy: -0.433 local terms energy: -135.918860 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -514.666934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.666934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.177311 (E_RNA) where: Base-Base interactions energy: -390.856 where: short stacking energy: -141.692 Base-Backbone interact. energy: -0.180 local terms energy: -124.141676 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -36.844 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: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -506.841745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.841745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.773990 (E_RNA) where: Base-Base interactions energy: -377.220 where: short stacking energy: -136.583 Base-Backbone interact. energy: -0.101 local terms energy: -131.453096 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -493.683961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.683961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.781823 (E_RNA) where: Base-Base interactions energy: -364.108 where: short stacking energy: -135.674 Base-Backbone interact. energy: 2.364 local terms energy: -133.037157 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -617.095267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.095267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.291506 (E_RNA) where: Base-Base interactions energy: -450.020 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.005 local terms energy: -167.394372 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -52.817 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -608.986865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.986865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.602705 (E_RNA) where: Base-Base interactions energy: -442.949 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.003 local terms energy: -166.650521 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -50.882 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: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -577.967741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.967741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.642834 (E_RNA) where: Base-Base interactions energy: -430.342 where: short stacking energy: -160.330 Base-Backbone interact. energy: 1.555 local terms energy: -149.856603 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -43.606 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: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -590.413984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.413984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.501625 (E_RNA) where: Base-Base interactions energy: -442.034 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.044 local terms energy: -148.423691 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -49.421 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: 484 Temperature: 1.100000 Total energy: -551.567475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.567475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.219400 (E_RNA) where: Base-Base interactions energy: -414.130 where: short stacking energy: -150.050 Base-Backbone interact. energy: -0.489 local terms energy: -137.600260 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -545.826840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.826840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.824993 (E_RNA) where: Base-Base interactions energy: -408.788 where: short stacking energy: -158.894 Base-Backbone interact. energy: 5.620 local terms energy: -143.656568 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -40.763 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: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -523.541223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.541223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.016606 (E_RNA) where: Base-Base interactions energy: -383.496 where: short stacking energy: -134.609 Base-Backbone interact. energy: 0.797 local terms energy: -144.317684 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 3.475 (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: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -510.685798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.685798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.367618 (E_RNA) where: Base-Base interactions energy: -384.879 where: short stacking energy: -136.869 Base-Backbone interact. energy: -0.026 local terms energy: -128.463080 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -487.860630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.860630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.601242 (E_RNA) where: Base-Base interactions energy: -359.090 where: short stacking energy: -135.465 Base-Backbone interact. energy: -0.041 local terms energy: -132.470710 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 3.741 (S_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: 484 Temperature: 1.350000 Total energy: -502.131880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.131880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.941968 (E_RNA) where: Base-Base interactions energy: -372.062 where: short stacking energy: -141.122 Base-Backbone interact. energy: 0.496 local terms energy: -133.376313 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -37.392 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: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -607.887111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.887111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.127930 (E_RNA) where: Base-Base interactions energy: -439.068 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.044 local terms energy: -169.016295 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -51.408 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: 485 Temperature: 0.950000 Total energy: -605.077755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.077755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.238215 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.000 local terms energy: -166.208593 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -573.883006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.883006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.620855 (E_RNA) where: Base-Base interactions energy: -424.661 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.496 local terms energy: -149.463499 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -563.632810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.632810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.384348 (E_RNA) where: Base-Base interactions energy: -421.530 where: short stacking energy: -158.298 Base-Backbone interact. energy: 0.680 local terms energy: -143.534102 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -39.598 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: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -590.144505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.144505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.561553 (E_RNA) where: Base-Base interactions energy: -428.838 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.000 local terms energy: -161.722651 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -527.861483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.861483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.572130 (E_RNA) where: Base-Base interactions energy: -385.315 where: short stacking energy: -141.258 Base-Backbone interact. energy: -1.798 local terms energy: -142.458851 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -527.837732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.837732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.815148 (E_RNA) where: Base-Base interactions energy: -402.385 where: short stacking energy: -149.105 Base-Backbone interact. energy: 0.337 local terms energy: -126.766311 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -511.237292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.237292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.766224 (E_RNA) where: Base-Base interactions energy: -392.336 where: short stacking energy: -137.881 Base-Backbone interact. energy: 2.110 local terms energy: -122.540057 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -491.373781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.373781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.910861 (E_RNA) where: Base-Base interactions energy: -368.327 where: short stacking energy: -138.349 Base-Backbone interact. energy: -0.857 local terms energy: -127.727125 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -489.089054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.089054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.698381 (E_RNA) where: Base-Base interactions energy: -365.715 where: short stacking energy: -136.857 Base-Backbone interact. energy: -0.217 local terms energy: -128.766708 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -608.668058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.668058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.907240 (E_RNA) where: Base-Base interactions energy: -437.823 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.000 local terms energy: -171.084065 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -604.363552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.363552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.472668 (E_RNA) where: Base-Base interactions energy: -449.658 where: short stacking energy: -175.971 Base-Backbone interact. energy: -0.003 local terms energy: -155.689895 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -568.769155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.769155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.246522 (E_RNA) where: Base-Base interactions energy: -425.595 where: short stacking energy: -155.726 Base-Backbone interact. energy: -0.287 local terms energy: -143.365214 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -39.504 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: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -572.791501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.791501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.543368 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.756 local terms energy: -148.673002 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -43.029 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: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -586.412617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.412617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.804150 (E_RNA) where: Base-Base interactions energy: -434.204 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.010 local terms energy: -152.590363 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -46.675 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: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -523.689440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.689440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.984448 (E_RNA) where: Base-Base interactions energy: -397.241 where: short stacking energy: -142.117 Base-Backbone interact. energy: -0.306 local terms energy: -126.437423 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -530.034734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.034734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.407407 (E_RNA) where: Base-Base interactions energy: -391.324 where: short stacking energy: -147.943 Base-Backbone interact. energy: -1.155 local terms energy: -138.928635 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -35.181 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: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -519.966645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.966645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.430621 (E_RNA) where: Base-Base interactions energy: -388.478 where: short stacking energy: -139.285 Base-Backbone interact. energy: 1.963 local terms energy: -133.915257 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -40.294 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: 486 Temperature: 1.300000 Total energy: -498.493313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.493313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.962407 (E_RNA) where: Base-Base interactions energy: -375.287 where: short stacking energy: -135.739 Base-Backbone interact. energy: 3.244 local terms energy: -127.919798 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 1.469 (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: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -471.836339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.836339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.549944 (E_RNA) where: Base-Base interactions energy: -358.686 where: short stacking energy: -132.440 Base-Backbone interact. energy: 0.798 local terms energy: -119.661887 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -614.634075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.634075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.721390 (E_RNA) where: Base-Base interactions energy: -450.208 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.289 local terms energy: -164.224459 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -570.754333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.754333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.107312 (E_RNA) where: Base-Base interactions energy: -430.798 where: short stacking energy: -158.281 Base-Backbone interact. energy: 0.789 local terms energy: -141.098039 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -596.342048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.342048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.069637 (E_RNA) where: Base-Base interactions energy: -441.068 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.002 local terms energy: -156.000115 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -47.441 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: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -597.328090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.328090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.785439 (E_RNA) where: Base-Base interactions energy: -438.949 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.159 local terms energy: -158.676993 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -50.397 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: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -558.908853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.908853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.498517 (E_RNA) where: Base-Base interactions energy: -419.680 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.121 local terms energy: -139.697529 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -39.824 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: 487 Temperature: 1.150000 Total energy: -532.833601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.833601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.376407 (E_RNA) where: Base-Base interactions energy: -388.682 where: short stacking energy: -142.511 Base-Backbone interact. energy: 1.591 local terms energy: -146.285246 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -38.857 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: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -514.836385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.836385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.763307 (E_RNA) where: Base-Base interactions energy: -394.533 where: short stacking energy: -151.325 Base-Backbone interact. energy: -0.277 local terms energy: -124.952853 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -521.419322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.419322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.691510 (E_RNA) where: Base-Base interactions energy: -383.545 where: short stacking energy: -145.694 Base-Backbone interact. energy: -0.542 local terms energy: -138.605337 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 1.272 (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: 487 Temperature: 1.300000 Total energy: -500.693471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.693471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.147282 (E_RNA) where: Base-Base interactions energy: -371.244 where: short stacking energy: -146.046 Base-Backbone interact. energy: 1.667 local terms energy: -133.569826 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -479.017974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.017974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.279420 (E_RNA) where: Base-Base interactions energy: -351.907 where: short stacking energy: -137.214 Base-Backbone interact. energy: -0.747 local terms energy: -133.625687 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 7.261 (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: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -588.329473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.329473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.672769 (E_RNA) where: Base-Base interactions energy: -443.411 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.718 local terms energy: -144.543235 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -40.879 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: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -602.629037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.629037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.773432 (E_RNA) where: Base-Base interactions energy: -440.340 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.006 local terms energy: -162.427185 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -598.473758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.473758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.749795 (E_RNA) where: Base-Base interactions energy: -439.370 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.001 local terms energy: -159.379198 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -47.595 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: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -589.899767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.899767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.495379 (E_RNA) where: Base-Base interactions energy: -437.307 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.002 local terms energy: -153.186722 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -532.635367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.635367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.018296 (E_RNA) where: Base-Base interactions energy: -399.861 where: short stacking energy: -146.686 Base-Backbone interact. energy: 1.340 local terms energy: -135.496750 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -39.552 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: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -539.159333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.159333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.677713 (E_RNA) where: Base-Base interactions energy: -406.620 where: short stacking energy: -143.042 Base-Backbone interact. energy: 2.850 local terms energy: -135.907650 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -524.250524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.250524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.765473 (E_RNA) where: Base-Base interactions energy: -384.711 where: short stacking energy: -137.696 Base-Backbone interact. energy: -0.300 local terms energy: -142.754223 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -42.409 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: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -524.337282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.337282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.951973 (E_RNA) where: Base-Base interactions energy: -393.022 where: short stacking energy: -145.382 Base-Backbone interact. energy: -0.615 local terms energy: -131.315803 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -506.347457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.347457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.212803 (E_RNA) where: Base-Base interactions energy: -381.887 where: short stacking energy: -143.881 Base-Backbone interact. energy: -0.065 local terms energy: -126.260550 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -487.015005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.015005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.531145 (E_RNA) where: Base-Base interactions energy: -364.273 where: short stacking energy: -137.067 Base-Backbone interact. energy: -0.753 local terms energy: -125.504506 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -588.803404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.803404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.088533 (E_RNA) where: Base-Base interactions energy: -434.309 where: short stacking energy: -158.463 Base-Backbone interact. energy: 0.109 local terms energy: -154.888643 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -40.294 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: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -601.757804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.757804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.209294 (E_RNA) where: Base-Base interactions energy: -441.983 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.282 local terms energy: -159.943795 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -585.965723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.965723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.770870 (E_RNA) where: Base-Base interactions energy: -430.792 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.137 local terms energy: -155.842501 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -550.568992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.568992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.581256 (E_RNA) where: Base-Base interactions energy: -405.534 where: short stacking energy: -148.881 Base-Backbone interact. energy: -0.511 local terms energy: -145.536249 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -592.838068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.838068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.119076 (E_RNA) where: Base-Base interactions energy: -445.079 where: short stacking energy: -171.359 Base-Backbone interact. energy: 0.456 local terms energy: -148.496185 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -538.746882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.746882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.581065 (E_RNA) where: Base-Base interactions energy: -409.219 where: short stacking energy: -150.929 Base-Backbone interact. energy: 7.180 local terms energy: -137.542381 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -34.778 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: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -525.393346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.393346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.148772 (E_RNA) where: Base-Base interactions energy: -400.512 where: short stacking energy: -146.385 Base-Backbone interact. energy: 1.556 local terms energy: -128.192712 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 1.755 (S_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: 489 Temperature: 1.250000 Total energy: -520.678612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.678612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.238034 (E_RNA) where: Base-Base interactions energy: -392.538 where: short stacking energy: -141.519 Base-Backbone interact. energy: -0.192 local terms energy: -131.507990 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -499.879056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.879056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.165959 (E_RNA) where: Base-Base interactions energy: -380.126 where: short stacking energy: -133.229 Base-Backbone interact. energy: 0.063 local terms energy: -122.102832 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -502.816136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.816136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.094833 (E_RNA) where: Base-Base interactions energy: -376.508 where: short stacking energy: -136.461 Base-Backbone interact. energy: 1.011 local terms energy: -129.598246 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -608.179587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.179587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.851012 (E_RNA) where: Base-Base interactions energy: -439.404 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.568 local terms energy: -168.878740 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -50.310 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: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -571.089828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.089828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.504678 (E_RNA) where: Base-Base interactions energy: -426.899 where: short stacking energy: -157.127 Base-Backbone interact. energy: -1.104 local terms energy: -143.501756 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -37.425 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: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -605.724189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.724189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.870515 (E_RNA) where: Base-Base interactions energy: -447.990 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.027 local terms energy: -157.853985 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.179 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: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -545.102038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.102038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.794003 (E_RNA) where: Base-Base interactions energy: -400.973 where: short stacking energy: -153.127 Base-Backbone interact. energy: 0.199 local terms energy: -148.020483 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -577.040997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.040997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.479391 (E_RNA) where: Base-Base interactions energy: -425.571 where: short stacking energy: -160.496 Base-Backbone interact. energy: -0.004 local terms energy: -151.903988 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -48.628 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: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -544.410426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.410426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.625701 (E_RNA) where: Base-Base interactions energy: -405.502 where: short stacking energy: -148.959 Base-Backbone interact. energy: 2.086 local terms energy: -142.210186 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -519.920388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.920388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.794331 (E_RNA) where: Base-Base interactions energy: -386.237 where: short stacking energy: -141.197 Base-Backbone interact. energy: -0.645 local terms energy: -137.913177 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 4.874 (S_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: 490 Temperature: 1.250000 Total energy: -526.951371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.951371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.347064 (E_RNA) where: Base-Base interactions energy: -405.431 where: short stacking energy: -147.490 Base-Backbone interact. energy: 2.556 local terms energy: -125.472690 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -36.972 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: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -504.132273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.132273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.343689 (E_RNA) where: Base-Base interactions energy: -373.763 where: short stacking energy: -135.866 Base-Backbone interact. energy: -0.349 local terms energy: -131.231750 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -36.155 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: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -500.284960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.284960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.460442 (E_RNA) where: Base-Base interactions energy: -386.873 where: short stacking energy: -141.219 Base-Backbone interact. energy: 4.826 local terms energy: -119.413353 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -33.995 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: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -608.225986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.225986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.541081 (E_RNA) where: Base-Base interactions energy: -445.268 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.001 local terms energy: -163.271310 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -47.777 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: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -614.031436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.031436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.966381 (E_RNA) where: Base-Base interactions energy: -448.396 where: short stacking energy: -172.936 Base-Backbone interact. energy: -0.002 local terms energy: -166.568038 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -52.007 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: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -566.932913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.932913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.176985 (E_RNA) where: Base-Base interactions energy: -433.865 where: short stacking energy: -152.607 Base-Backbone interact. energy: 0.942 local terms energy: -134.253666 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -38.414 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: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -580.639270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.639270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.755776 (E_RNA) where: Base-Base interactions energy: -432.975 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.000 local terms energy: -150.353822 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.573 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -545.023370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.023370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.815372 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -161.146 Base-Backbone interact. energy: 0.942 local terms energy: -132.036338 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -35.201 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: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -533.812278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.812278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.977963 (E_RNA) where: Base-Base interactions energy: -408.914 where: short stacking energy: -150.763 Base-Backbone interact. energy: 0.552 local terms energy: -126.615446 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -549.910587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.910587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.342063 (E_RNA) where: Base-Base interactions energy: -409.345 where: short stacking energy: -146.168 Base-Backbone interact. energy: 3.820 local terms energy: -144.817224 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -40.482 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: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -514.737053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.737053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.779496 (E_RNA) where: Base-Base interactions energy: -383.947 where: short stacking energy: -139.085 Base-Backbone interact. energy: 4.796 local terms energy: -137.627993 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -508.109908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.109908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.395636 (E_RNA) where: Base-Base interactions energy: -390.837 where: short stacking energy: -144.903 Base-Backbone interact. energy: 0.009 local terms energy: -118.568125 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -504.946913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.946913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.594038 (E_RNA) where: Base-Base interactions energy: -368.890 where: short stacking energy: -134.369 Base-Backbone interact. energy: -0.087 local terms energy: -137.617514 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -609.090561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.090561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.380439 (E_RNA) where: Base-Base interactions energy: -444.769 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.626 local terms energy: -163.985674 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -49.519 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: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -603.370396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.370396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.606425 (E_RNA) where: Base-Base interactions energy: -441.877 where: short stacking energy: -171.999 Base-Backbone interact. energy: -0.016 local terms energy: -161.712580 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -48.470 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: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -566.833148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.833148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.674902 (E_RNA) where: Base-Base interactions energy: -417.699 where: short stacking energy: -155.686 Base-Backbone interact. energy: 2.309 local terms energy: -152.284867 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -38.982 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: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -587.105537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.105537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.147024 (E_RNA) where: Base-Base interactions energy: -440.705 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.020 local terms energy: -146.422331 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -549.763645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.763645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.035919 (E_RNA) where: Base-Base interactions energy: -417.050 where: short stacking energy: -153.447 Base-Backbone interact. energy: 2.094 local terms energy: -136.080293 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -525.874075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.874075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.004693 (E_RNA) where: Base-Base interactions energy: -386.046 where: short stacking energy: -141.319 Base-Backbone interact. energy: -0.100 local terms energy: -142.858994 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -524.176078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.176078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.004621 (E_RNA) where: Base-Base interactions energy: -390.824 where: short stacking energy: -136.602 Base-Backbone interact. energy: -0.289 local terms energy: -135.891459 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -525.484983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.484983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.693707 (E_RNA) where: Base-Base interactions energy: -398.455 where: short stacking energy: -145.995 Base-Backbone interact. energy: 2.563 local terms energy: -130.801275 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -499.364447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.364447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.882098 (E_RNA) where: Base-Base interactions energy: -381.098 where: short stacking energy: -139.281 Base-Backbone interact. energy: -0.253 local terms energy: -119.530900 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 1.518 (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: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -499.647821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.647821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.460309 (E_RNA) where: Base-Base interactions energy: -382.672 where: short stacking energy: -142.506 Base-Backbone interact. energy: -0.106 local terms energy: -119.681851 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -606.442534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.442534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.803896 (E_RNA) where: Base-Base interactions energy: -448.195 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.002 local terms energy: -158.607036 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -584.702056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.702056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.383928 (E_RNA) where: Base-Base interactions energy: -436.576 where: short stacking energy: -164.581 Base-Backbone interact. energy: 2.855 local terms energy: -151.662453 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -40.282 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: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -598.333288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.333288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.692497 (E_RNA) where: Base-Base interactions energy: -431.274 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.049 local terms energy: -167.369731 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.691 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: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -590.088937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.088937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.172142 (E_RNA) where: Base-Base interactions energy: -434.667 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.009 local terms energy: -155.496115 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -555.119848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.119848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.297189 (E_RNA) where: Base-Base interactions energy: -407.978 where: short stacking energy: -151.907 Base-Backbone interact. energy: 0.708 local terms energy: -149.027371 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -40.280 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: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -526.891671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.891671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.741080 (E_RNA) where: Base-Base interactions energy: -391.883 where: short stacking energy: -147.601 Base-Backbone interact. energy: -0.217 local terms energy: -139.640767 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -513.217207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.217207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.628025 (E_RNA) where: Base-Base interactions energy: -386.987 where: short stacking energy: -143.741 Base-Backbone interact. energy: -0.323 local terms energy: -127.318518 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -34.879 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: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -492.768810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.768810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.583336 (E_RNA) where: Base-Base interactions energy: -373.729 where: short stacking energy: -139.417 Base-Backbone interact. energy: -0.124 local terms energy: -121.730397 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -522.616689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.616689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.676456 (E_RNA) where: Base-Base interactions energy: -390.209 where: short stacking energy: -141.227 Base-Backbone interact. energy: -1.552 local terms energy: -131.915265 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -478.912278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.912278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.830818 (E_RNA) where: Base-Base interactions energy: -372.913 where: short stacking energy: -137.420 Base-Backbone interact. energy: -0.278 local terms energy: -106.639319 where: bonds (distance) C4'-P energy: -7.905 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/ID_390-9a197e48_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -603.872139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.872139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.095111 (E_RNA) where: Base-Base interactions energy: -448.488 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.049 local terms energy: -155.558331 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -573.506317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.506317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.835125 (E_RNA) where: Base-Base interactions energy: -417.296 where: short stacking energy: -147.458 Base-Backbone interact. energy: 0.423 local terms energy: -156.962417 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -589.309596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.309596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.448919 (E_RNA) where: Base-Base interactions energy: -427.258 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.004 local terms energy: -162.837831 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -588.050430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.050430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.321627 (E_RNA) where: Base-Base interactions energy: -439.882 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.004 local terms energy: -148.435765 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -50.208 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: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -539.748842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.748842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.690170 (E_RNA) where: Base-Base interactions energy: -408.565 where: short stacking energy: -145.538 Base-Backbone interact. energy: 1.212 local terms energy: -133.336716 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -37.477 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: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -550.749786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.749786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.958282 (E_RNA) where: Base-Base interactions energy: -410.671 where: short stacking energy: -153.850 Base-Backbone interact. energy: -0.599 local terms energy: -139.703927 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -525.108820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.108820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.248533 (E_RNA) where: Base-Base interactions energy: -389.706 where: short stacking energy: -148.081 Base-Backbone interact. energy: -0.113 local terms energy: -139.430246 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -506.813532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.813532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.875857 (E_RNA) where: Base-Base interactions energy: -386.626 where: short stacking energy: -140.597 Base-Backbone interact. energy: 4.135 local terms energy: -126.385579 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -511.111462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.111462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.726234 (E_RNA) where: Base-Base interactions energy: -383.124 where: short stacking energy: -141.599 Base-Backbone interact. energy: -1.004 local terms energy: -129.597493 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -489.848403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.848403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.324352 (E_RNA) where: Base-Base interactions energy: -366.274 where: short stacking energy: -135.863 Base-Backbone interact. energy: 1.999 local terms energy: -128.049120 where: bonds (distance) C4'-P energy: -9.675 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)