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/researcher-f4600ba0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/researcher-f4600ba0/inputs/seq.fa: 1 curr_seq: _ACAUUUGCUUCUGACACAACUGUGUUCACUAGCAACCUCAAACAGACACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAUUUGCUUCUGACACAACUGUGUUCACUAGCAACCUCAAACAGACACC 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((..((((((....)))).))..)))))..............._ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/researcher-f4600ba0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/researcher-f4600ba0/inputs/seq.fa: 1 curr_seq: _ACAUUUGCUUCUGACACAACUGUGUUCACUAGCAACCUCAAACAGACACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAUUUGCUUCUGACACAACUGUGUUCACUAGCAACCUCAAACAGACACC 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((..((((((....)))).))..)))))..............._ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/researcher-f4600ba0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/researcher-f4600ba0/inputs/seq.fa: 1 curr_seq: _ACAUUUGCUUCUGACACAACUGUGUUCACUAGCAACCUCAAACAGACACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAUUUGCUUCUGACACAACUGUGUUCACUAGCAACCUCAAACAGACACC 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((..((((((....)))).))..)))))..............._ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/researcher-f4600ba0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/researcher-f4600ba0/inputs/seq.fa: 1 curr_seq: _ACAUUUGCUUCUGACACAACUGUGUUCACUAGCAACCUCAAACAGACACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAUUUGCUUCUGACACAACUGUGUUCACUAGCAACCUCAAACAGACACC 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((..((((((....)))).))..)))))..............._ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/researcher-f4600ba0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/researcher-f4600ba0/inputs/seq.fa: 1 curr_seq: _ACAUUUGCUUCUGACACAACUGUGUUCACUAGCAACCUCAAACAGACACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAUUUGCUUCUGACACAACUGUGUUCACUAGCAACCUCAAACAGACACC 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((..((((((....)))).))..)))))..............._ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/researcher-f4600ba0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/researcher-f4600ba0/inputs/seq.fa: 1 curr_seq: _ACAUUUGCUUCUGACACAACUGUGUUCACUAGCAACCUCAAACAGACACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAUUUGCUUCUGACACAACUGUGUUCACUAGCAACCUCAAACAGACACC 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((..((((((....)))).))..)))))..............._ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/researcher-f4600ba0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/researcher-f4600ba0/inputs/seq.fa: 1 curr_seq: _ACAUUUGCUUCUGACACAACUGUGUUCACUAGCAACCUCAAACAGACACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAUUUGCUUCUGACACAACUGUGUUCACUAGCAACCUCAAACAGACACC 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((..((((((....)))).))..)))))..............._ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/researcher-f4600ba0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/researcher-f4600ba0/inputs/seq.fa: 1 curr_seq: _ACAUUUGCUUCUGACACAACUGUGUUCACUAGCAACCUCAAACAGACACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAUUUGCUUCUGACACAACUGUGUUCACUAGCAACCUCAAACAGACACC 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((..((((((....)))).))..)))))..............._ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/researcher-f4600ba0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/researcher-f4600ba0/inputs/seq.fa: 1 curr_seq: _ACAUUUGCUUCUGACACAACUGUGUUCACUAGCAACCUCAAACAGACACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAUUUGCUUCUGACACAACUGUGUUCACUAGCAACCUCAAACAGACACC 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((..((((((....)))).))..)))))..............._ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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/researcher-f4600ba0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/researcher-f4600ba0/inputs/seq.fa: 1 curr_seq: _ACAUUUGCUUCUGACACAACUGUGUUCACUAGCAACCUCAAACAGACACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAUUUGCUUCUGACACAACUGUGUUCACUAGCAACCUCAAACAGACACC 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((..((((((....)))).))..)))))..............._ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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: 342.475867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 342.475867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.930036 (E_RNA) where: Base-Base interactions energy: -1.984 where: short stacking energy: -1.984 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 539.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 342.475867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 342.475867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.930036 (E_RNA) where: Base-Base interactions energy: -1.984 where: short stacking energy: -1.984 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 539.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 342.475867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 342.475867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.930036 (E_RNA) where: Base-Base interactions energy: -1.984 where: short stacking energy: -1.984 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 539.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 342.475867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 342.475867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.930036 (E_RNA) where: Base-Base interactions energy: -1.984 where: short stacking energy: -1.984 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 539.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 342.475867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 342.475867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.930036 (E_RNA) where: Base-Base interactions energy: -1.984 where: short stacking energy: -1.984 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 539.406 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 342.475867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 342.475867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.930036 (E_RNA) where: Base-Base interactions energy: -1.984 where: short stacking energy: -1.984 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 539.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 342.475867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 342.475867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.930036 (E_RNA) where: Base-Base interactions energy: -1.984 where: short stacking energy: -1.984 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 539.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 342.475867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 342.475867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.930036 (E_RNA) where: Base-Base interactions energy: -1.984 where: short stacking energy: -1.984 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 539.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 342.475867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 342.475867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.930036 (E_RNA) where: Base-Base interactions energy: -1.984 where: short stacking energy: -1.984 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 539.406 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 342.475867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 342.475867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.930036 (E_RNA) where: Base-Base interactions energy: -1.984 where: short stacking energy: -1.984 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 539.406 (S_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: 2 Temperature: 0.900000 Total energy: -343.459021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.459021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.683762 (E_RNA) where: Base-Base interactions energy: -220.984 where: short stacking energy: -107.158 Base-Backbone interact. energy: 1.278 local terms energy: -128.977025 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -346.425056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.425056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.133904 (E_RNA) where: Base-Base interactions energy: -208.272 where: short stacking energy: -94.953 Base-Backbone interact. energy: -0.229 local terms energy: -140.633373 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -288.636490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.636490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.220864 (E_RNA) where: Base-Base interactions energy: -161.500 where: short stacking energy: -92.172 Base-Backbone interact. energy: -2.105 local terms energy: -140.615673 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -21.393 Dist. restrs. and SS energy: 15.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -290.076262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.076262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.015342 (E_RNA) where: Base-Base interactions energy: -182.874 where: short stacking energy: -91.775 Base-Backbone interact. energy: -0.363 local terms energy: -114.778180 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -316.529765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.529765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.348630 (E_RNA) where: Base-Base interactions energy: -197.748 where: short stacking energy: -89.055 Base-Backbone interact. energy: -0.401 local terms energy: -120.198936 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -14.936 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -323.239362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.239362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.400123 (E_RNA) where: Base-Base interactions energy: -202.806 where: short stacking energy: -94.059 Base-Backbone interact. energy: -0.326 local terms energy: -123.268555 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -275.280293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.280293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.988624 (E_RNA) where: Base-Base interactions energy: -166.380 where: short stacking energy: -67.366 Base-Backbone interact. energy: -0.326 local terms energy: -120.282770 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -11.617 Dist. restrs. and SS energy: 11.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -273.833089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.833089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.545595 (E_RNA) where: Base-Base interactions energy: -168.722 where: short stacking energy: -78.876 Base-Backbone interact. energy: -1.094 local terms energy: -112.730315 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 8.713 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -216.778850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.778850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.033488 (E_RNA) where: Base-Base interactions energy: -121.107 where: short stacking energy: -55.494 Base-Backbone interact. energy: -0.033 local terms energy: -105.893345 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -11.656 Dist. restrs. and SS energy: 10.255 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -292.395510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.395510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.834150 (E_RNA) where: Base-Base interactions energy: -185.309 where: short stacking energy: -80.943 Base-Backbone interact. energy: 3.827 local terms energy: -112.352345 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -409.487586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.487586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.208672 (E_RNA) where: Base-Base interactions energy: -257.635 where: short stacking energy: -128.000 Base-Backbone interact. energy: -0.878 local terms energy: -156.695474 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -361.213861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.213861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.672857 (E_RNA) where: Base-Base interactions energy: -236.021 where: short stacking energy: -102.686 Base-Backbone interact. energy: -0.237 local terms energy: -127.414786 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -19.527 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -319.649288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.649288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.723814 (E_RNA) where: Base-Base interactions energy: -186.148 where: short stacking energy: -102.908 Base-Backbone interact. energy: 0.859 local terms energy: -145.435251 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 11.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -385.217554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.217554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.741142 (E_RNA) where: Base-Base interactions energy: -249.065 where: short stacking energy: -119.797 Base-Backbone interact. energy: -0.151 local terms energy: -137.525512 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -359.229110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.229110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.752044 (E_RNA) where: Base-Base interactions energy: -217.179 where: short stacking energy: -103.427 Base-Backbone interact. energy: -0.508 local terms energy: -146.065332 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 4.523 (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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -348.166275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.166275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.898689 (E_RNA) where: Base-Base interactions energy: -225.270 where: short stacking energy: -112.364 Base-Backbone interact. energy: -0.436 local terms energy: -125.192794 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -28.098 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -302.089964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.089964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.410260 (E_RNA) where: Base-Base interactions energy: -191.762 where: short stacking energy: -87.778 Base-Backbone interact. energy: 2.861 local terms energy: -121.509512 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 8.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -302.195113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.195113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.000470 (E_RNA) where: Base-Base interactions energy: -189.678 where: short stacking energy: -78.149 Base-Backbone interact. energy: -0.408 local terms energy: -113.914473 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -297.100934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.100934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.774816 (E_RNA) where: Base-Base interactions energy: -173.170 where: short stacking energy: -80.847 Base-Backbone interact. energy: -0.375 local terms energy: -127.229331 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -331.227105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.227105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.901993 (E_RNA) where: Base-Base interactions energy: -219.413 where: short stacking energy: -96.597 Base-Backbone interact. energy: -0.351 local terms energy: -112.138693 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: -18.285 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -441.386079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.386079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.387305 (E_RNA) where: Base-Base interactions energy: -289.202 where: short stacking energy: -139.276 Base-Backbone interact. energy: -0.774 local terms energy: -152.411842 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -31.590 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: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -374.881876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.881876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.259846 (E_RNA) where: Base-Base interactions energy: -227.880 where: short stacking energy: -101.965 Base-Backbone interact. energy: -0.629 local terms energy: -147.750941 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -24.705 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: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -438.606949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.606949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.042144 (E_RNA) where: Base-Base interactions energy: -287.103 where: short stacking energy: -140.629 Base-Backbone interact. energy: -0.142 local terms energy: -151.797466 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -358.946506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.946506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.190414 (E_RNA) where: Base-Base interactions energy: -235.306 where: short stacking energy: -102.450 Base-Backbone interact. energy: -0.869 local terms energy: -128.015525 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -15.407 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: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -378.577294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.577294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.709655 (E_RNA) where: Base-Base interactions energy: -240.584 where: short stacking energy: -104.830 Base-Backbone interact. energy: -1.123 local terms energy: -142.002281 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -354.343950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.343950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.082917 (E_RNA) where: Base-Base interactions energy: -221.126 where: short stacking energy: -96.604 Base-Backbone interact. energy: -0.306 local terms energy: -133.651260 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -19.489 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: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -354.258096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.258096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.568404 (E_RNA) where: Base-Base interactions energy: -235.332 where: short stacking energy: -103.634 Base-Backbone interact. energy: -0.347 local terms energy: -118.889385 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -297.465338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.465338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.637417 (E_RNA) where: Base-Base interactions energy: -189.013 where: short stacking energy: -95.176 Base-Backbone interact. energy: -0.488 local terms energy: -123.137015 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 15.172 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -381.027425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.027425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.083301 (E_RNA) where: Base-Base interactions energy: -248.929 where: short stacking energy: -108.939 Base-Backbone interact. energy: 0.973 local terms energy: -133.127104 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -325.086312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.086312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.639168 (E_RNA) where: Base-Base interactions energy: -216.021 where: short stacking energy: -88.232 Base-Backbone interact. energy: -0.071 local terms energy: -109.547690 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -432.347356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.347356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.108991 (E_RNA) where: Base-Base interactions energy: -284.010 where: short stacking energy: -124.279 Base-Backbone interact. energy: 0.313 local terms energy: -150.411729 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -29.089 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: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -462.319336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.319336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.662393 (E_RNA) where: Base-Base interactions energy: -299.833 where: short stacking energy: -138.348 Base-Backbone interact. energy: -0.415 local terms energy: -162.413793 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -375.419189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.419189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.469420 (E_RNA) where: Base-Base interactions energy: -231.277 where: short stacking energy: -102.853 Base-Backbone interact. energy: -0.914 local terms energy: -144.278968 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -26.421 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: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -417.758674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.758674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.392331 (E_RNA) where: Base-Base interactions energy: -267.301 where: short stacking energy: -126.452 Base-Backbone interact. energy: -0.490 local terms energy: -152.601396 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -33.984 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: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -366.812387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.812387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.456481 (E_RNA) where: Base-Base interactions energy: -245.870 where: short stacking energy: -127.945 Base-Backbone interact. energy: -0.193 local terms energy: -126.392939 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 5.644 (S_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: 5 Temperature: 1.150000 Total energy: -371.297542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.297542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.768057 (E_RNA) where: Base-Base interactions energy: -228.785 where: short stacking energy: -93.642 Base-Backbone interact. energy: -0.226 local terms energy: -144.756940 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -29.632 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: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -378.010146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.010146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.117618 (E_RNA) where: Base-Base interactions energy: -259.438 where: short stacking energy: -115.405 Base-Backbone interact. energy: -0.477 local terms energy: -118.202621 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -21.529 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -392.879563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.879563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.513135 (E_RNA) where: Base-Base interactions energy: -244.048 where: short stacking energy: -109.857 Base-Backbone interact. energy: 0.700 local terms energy: -150.165238 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -33.268 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: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -302.323062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.323062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.873446 (E_RNA) where: Base-Base interactions energy: -173.871 where: short stacking energy: -65.756 Base-Backbone interact. energy: -0.444 local terms energy: -129.559203 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -335.237303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.237303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.932541 (E_RNA) where: Base-Base interactions energy: -222.489 where: short stacking energy: -81.915 Base-Backbone interact. energy: 6.523 local terms energy: -119.966160 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -15.425 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: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -483.669918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.669918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.035018 (E_RNA) where: Base-Base interactions energy: -310.360 where: short stacking energy: -155.975 Base-Backbone interact. energy: -0.106 local terms energy: -173.568646 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -46.482 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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -445.920291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.920291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.227396 (E_RNA) where: Base-Base interactions energy: -297.566 where: short stacking energy: -131.822 Base-Backbone interact. energy: -0.492 local terms energy: -151.170144 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 3.307 (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: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -424.473498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.473498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.944354 (E_RNA) where: Base-Base interactions energy: -269.821 where: short stacking energy: -130.480 Base-Backbone interact. energy: -0.643 local terms energy: -155.480285 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -35.666 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: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -379.579240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.579240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.543970 (E_RNA) where: Base-Base interactions energy: -233.945 where: short stacking energy: -108.992 Base-Backbone interact. energy: -0.018 local terms energy: -146.580735 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -29.983 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: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -409.752262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.752262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.623597 (E_RNA) where: Base-Base interactions energy: -263.272 where: short stacking energy: -124.285 Base-Backbone interact. energy: 0.264 local terms energy: -152.615227 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 5.871 (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: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -385.818625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.818625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.637340 (E_RNA) where: Base-Base interactions energy: -243.285 where: short stacking energy: -107.636 Base-Backbone interact. energy: 1.277 local terms energy: -145.629808 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -41.046 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -402.926942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.926942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.437741 (E_RNA) where: Base-Base interactions energy: -251.834 where: short stacking energy: -109.622 Base-Backbone interact. energy: -0.230 local terms energy: -151.374034 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -373.121661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.121661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.404984 (E_RNA) where: Base-Base interactions energy: -256.052 where: short stacking energy: -99.624 Base-Backbone interact. energy: -0.361 local terms energy: -116.991632 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -341.232719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.232719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.236534 (E_RNA) where: Base-Base interactions energy: -215.045 where: short stacking energy: -84.097 Base-Backbone interact. energy: -1.389 local terms energy: -126.802570 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 2.004 (S_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: 6 Temperature: 1.350000 Total energy: -331.974669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.974669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.511052 (E_RNA) where: Base-Base interactions energy: -214.586 where: short stacking energy: -83.407 Base-Backbone interact. energy: 0.662 local terms energy: -118.586189 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -3.886 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -482.824372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.824372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.339264 (E_RNA) where: Base-Base interactions energy: -307.879 where: short stacking energy: -151.647 Base-Backbone interact. energy: -0.099 local terms energy: -175.361215 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -41.421 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: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -434.115760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.115760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.714273 (E_RNA) where: Base-Base interactions energy: -278.849 where: short stacking energy: -138.603 Base-Backbone interact. energy: -0.239 local terms energy: -156.626076 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -427.601865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.601865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.249015 (E_RNA) where: Base-Base interactions energy: -271.636 where: short stacking energy: -123.423 Base-Backbone interact. energy: -0.029 local terms energy: -157.584090 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -34.855 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: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -414.380951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.380951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.969452 (E_RNA) where: Base-Base interactions energy: -263.627 where: short stacking energy: -124.498 Base-Backbone interact. energy: -0.108 local terms energy: -156.234937 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -344.440838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.440838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.939944 (E_RNA) where: Base-Base interactions energy: -211.268 where: short stacking energy: -97.746 Base-Backbone interact. energy: 1.370 local terms energy: -136.042249 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 1.499 (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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -406.777453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.777453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.293458 (E_RNA) where: Base-Base interactions energy: -255.761 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.312 local terms energy: -151.220881 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -406.581967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.581967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.584480 (E_RNA) where: Base-Base interactions energy: -253.074 where: short stacking energy: -120.907 Base-Backbone interact. energy: 0.612 local terms energy: -155.123199 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 1.003 (S_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: 7 Temperature: 1.250000 Total energy: -389.710449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.710449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.469203 (E_RNA) where: Base-Base interactions energy: -247.498 where: short stacking energy: -109.242 Base-Backbone interact. energy: -0.106 local terms energy: -142.864928 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -32.029 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: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -331.238175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.238175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.864139 (E_RNA) where: Base-Base interactions energy: -210.776 where: short stacking energy: -83.607 Base-Backbone interact. energy: 1.054 local terms energy: -124.141555 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -333.353134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.353134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.162395 (E_RNA) where: Base-Base interactions energy: -230.298 where: short stacking energy: -93.238 Base-Backbone interact. energy: 1.227 local terms energy: -105.091622 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -18.929 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: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -481.628909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.628909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.787399 (E_RNA) where: Base-Base interactions energy: -300.255 where: short stacking energy: -146.195 Base-Backbone interact. energy: -0.145 local terms energy: -181.387151 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -46.946 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: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -463.011542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.011542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.662378 (E_RNA) where: Base-Base interactions energy: -290.684 where: short stacking energy: -137.940 Base-Backbone interact. energy: -0.213 local terms energy: -172.765386 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -45.925 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: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -439.390939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.390939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.557651 (E_RNA) where: Base-Base interactions energy: -280.562 where: short stacking energy: -144.539 Base-Backbone interact. energy: -0.360 local terms energy: -163.635303 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -42.929 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: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -408.895508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.895508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.860553 (E_RNA) where: Base-Base interactions energy: -281.043 where: short stacking energy: -128.175 Base-Backbone interact. energy: 1.320 local terms energy: -131.137222 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -28.965 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -436.115775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.115775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.445797 (E_RNA) where: Base-Base interactions energy: -287.043 where: short stacking energy: -136.710 Base-Backbone interact. energy: -0.465 local terms energy: -148.937512 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -324.130786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.130786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.138565 (E_RNA) where: Base-Base interactions energy: -192.998 where: short stacking energy: -88.168 Base-Backbone interact. energy: 0.287 local terms energy: -136.428040 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -388.357478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.357478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.595374 (E_RNA) where: Base-Base interactions energy: -251.097 where: short stacking energy: -115.519 Base-Backbone interact. energy: -0.759 local terms energy: -136.738707 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -30.644 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: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -396.875063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.875063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.364109 (E_RNA) where: Base-Base interactions energy: -264.638 where: short stacking energy: -116.327 Base-Backbone interact. energy: 0.133 local terms energy: -132.858935 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -30.851 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: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -357.925493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.925493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.734067 (E_RNA) where: Base-Base interactions energy: -228.204 where: short stacking energy: -97.189 Base-Backbone interact. energy: -0.154 local terms energy: -130.375986 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -23.523 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: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -315.853955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.853955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.214750 (E_RNA) where: Base-Base interactions energy: -198.379 where: short stacking energy: -88.236 Base-Backbone interact. energy: 0.670 local terms energy: -121.505374 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -18.796 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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -477.597362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.597362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.856027 (E_RNA) where: Base-Base interactions energy: -313.130 where: short stacking energy: -145.881 Base-Backbone interact. energy: -1.070 local terms energy: -163.655785 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -42.208 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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -454.861689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.861689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.453022 (E_RNA) where: Base-Base interactions energy: -290.347 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.111 local terms energy: -168.995121 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -428.635318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.635318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.890930 (E_RNA) where: Base-Base interactions energy: -267.529 where: short stacking energy: -128.974 Base-Backbone interact. energy: -1.383 local terms energy: -161.978906 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -38.903 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: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -456.236615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.236615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.578009 (E_RNA) where: Base-Base interactions energy: -289.407 where: short stacking energy: -133.617 Base-Backbone interact. energy: 0.576 local terms energy: -167.747596 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -40.189 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: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -395.518714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.518714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.249426 (E_RNA) where: Base-Base interactions energy: -252.278 where: short stacking energy: -107.331 Base-Backbone interact. energy: 0.861 local terms energy: -146.833198 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -29.357 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -428.393534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.393534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.741093 (E_RNA) where: Base-Base interactions energy: -282.717 where: short stacking energy: -142.920 Base-Backbone interact. energy: -0.032 local terms energy: -145.991617 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -43.767 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: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -314.515522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.515522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.854560 (E_RNA) where: Base-Base interactions energy: -189.369 where: short stacking energy: -96.759 Base-Backbone interact. energy: 0.128 local terms energy: -131.614011 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -400.893893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.893893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.752114 (E_RNA) where: Base-Base interactions energy: -265.892 where: short stacking energy: -125.573 Base-Backbone interact. energy: -0.348 local terms energy: -135.512313 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -361.659960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.659960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.129526 (E_RNA) where: Base-Base interactions energy: -225.549 where: short stacking energy: -91.489 Base-Backbone interact. energy: -0.297 local terms energy: -136.283553 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -319.565793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.565793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.705687 (E_RNA) where: Base-Base interactions energy: -201.121 where: short stacking energy: -81.545 Base-Backbone interact. energy: -0.101 local terms energy: -119.483197 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -20.660 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: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -458.049453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.049453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.922197 (E_RNA) where: Base-Base interactions energy: -300.845 where: short stacking energy: -151.184 Base-Backbone interact. energy: -0.437 local terms energy: -161.640047 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -465.977613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.977613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.195213 (E_RNA) where: Base-Base interactions energy: -300.651 where: short stacking energy: -155.682 Base-Backbone interact. energy: -0.080 local terms energy: -165.464089 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -48.567 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: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -481.406388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.406388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.664389 (E_RNA) where: Base-Base interactions energy: -310.816 where: short stacking energy: -148.202 Base-Backbone interact. energy: 0.590 local terms energy: -171.438193 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -42.775 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -422.833569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.833569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.062272 (E_RNA) where: Base-Base interactions energy: -278.319 where: short stacking energy: -125.783 Base-Backbone interact. energy: 0.104 local terms energy: -144.847705 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -426.546662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.546662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.933348 (E_RNA) where: Base-Base interactions energy: -284.270 where: short stacking energy: -133.825 Base-Backbone interact. energy: -0.595 local terms energy: -142.068301 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -357.826558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.826558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.023288 (E_RNA) where: Base-Base interactions energy: -237.137 where: short stacking energy: -87.841 Base-Backbone interact. energy: -0.349 local terms energy: -120.536961 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -421.797368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.797368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.352278 (E_RNA) where: Base-Base interactions energy: -284.658 where: short stacking energy: -132.767 Base-Backbone interact. energy: 0.976 local terms energy: -138.670075 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -315.346528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.346528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.266785 (E_RNA) where: Base-Base interactions energy: -200.356 where: short stacking energy: -75.941 Base-Backbone interact. energy: 0.459 local terms energy: -119.370331 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -11.489 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: 10 Temperature: 1.300000 Total energy: -389.225350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.225350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.698365 (E_RNA) where: Base-Base interactions energy: -250.049 where: short stacking energy: -110.325 Base-Backbone interact. energy: -0.970 local terms energy: -138.678943 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -334.917196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.917196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.695361 (E_RNA) where: Base-Base interactions energy: -213.485 where: short stacking energy: -96.097 Base-Backbone interact. energy: 0.344 local terms energy: -124.554616 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -20.804 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -454.253257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.253257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.385335 (E_RNA) where: Base-Base interactions energy: -292.543 where: short stacking energy: -137.085 Base-Backbone interact. energy: -0.258 local terms energy: -167.584918 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -494.296849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.296849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.483427 (E_RNA) where: Base-Base interactions energy: -323.347 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.253 local terms energy: -170.882770 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -467.230318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.230318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.313335 (E_RNA) where: Base-Base interactions energy: -295.729 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.365 local terms energy: -171.219535 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -461.509598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.509598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.607667 (E_RNA) where: Base-Base interactions energy: -305.056 where: short stacking energy: -144.552 Base-Backbone interact. energy: -0.326 local terms energy: -156.225399 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -48.188 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: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -420.671684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.671684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.393283 (E_RNA) where: Base-Base interactions energy: -271.227 where: short stacking energy: -124.300 Base-Backbone interact. energy: 0.343 local terms energy: -150.509121 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -426.258485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.258485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.529772 (E_RNA) where: Base-Base interactions energy: -276.553 where: short stacking energy: -125.596 Base-Backbone interact. energy: -1.717 local terms energy: -148.259679 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -354.813112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.813112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.780249 (E_RNA) where: Base-Base interactions energy: -238.208 where: short stacking energy: -95.043 Base-Backbone interact. energy: 3.120 local terms energy: -121.691611 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -374.438399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.438399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.430971 (E_RNA) where: Base-Base interactions energy: -243.191 where: short stacking energy: -105.928 Base-Backbone interact. energy: -0.882 local terms energy: -131.357983 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -25.891 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: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -313.086541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.086541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.434178 (E_RNA) where: Base-Base interactions energy: -197.685 where: short stacking energy: -78.940 Base-Backbone interact. energy: -0.815 local terms energy: -115.934610 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -341.360569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.360569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.034435 (E_RNA) where: Base-Base interactions energy: -215.684 where: short stacking energy: -96.379 Base-Backbone interact. energy: -0.310 local terms energy: -126.040371 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -26.657 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: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -494.980133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.980133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.336983 (E_RNA) where: Base-Base interactions energy: -329.891 where: short stacking energy: -169.836 Base-Backbone interact. energy: 0.429 local terms energy: -165.875558 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -455.946331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.946331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.225943 (E_RNA) where: Base-Base interactions energy: -301.339 where: short stacking energy: -137.424 Base-Backbone interact. energy: -1.090 local terms energy: -157.797045 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -467.034049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.034049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.309858 (E_RNA) where: Base-Base interactions energy: -301.365 where: short stacking energy: -153.397 Base-Backbone interact. energy: 0.084 local terms energy: -166.028575 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -44.766 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: 12 Temperature: 1.050000 Total energy: -450.890201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.890201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.336971 (E_RNA) where: Base-Base interactions energy: -294.430 where: short stacking energy: -133.018 Base-Backbone interact. energy: -0.086 local terms energy: -156.820926 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -38.494 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: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -439.871702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.871702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.961763 (E_RNA) where: Base-Base interactions energy: -281.365 where: short stacking energy: -138.283 Base-Backbone interact. energy: -0.763 local terms energy: -157.833981 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -41.168 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: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -389.479168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.479168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.313327 (E_RNA) where: Base-Base interactions energy: -254.526 where: short stacking energy: -107.408 Base-Backbone interact. energy: -0.597 local terms energy: -135.190066 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -21.462 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: 12 Temperature: 1.200000 Total energy: -390.490519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.490519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.696262 (E_RNA) where: Base-Base interactions energy: -244.896 where: short stacking energy: -106.869 Base-Backbone interact. energy: -0.293 local terms energy: -145.507430 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -346.531279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.531279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.569525 (E_RNA) where: Base-Base interactions energy: -239.343 where: short stacking energy: -82.470 Base-Backbone interact. energy: -1.429 local terms energy: -109.797515 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -11.359 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -355.910479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.910479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.752878 (E_RNA) where: Base-Base interactions energy: -230.768 where: short stacking energy: -95.137 Base-Backbone interact. energy: -0.331 local terms energy: -125.653858 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -312.118135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.118135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.404662 (E_RNA) where: Base-Base interactions energy: -207.998 where: short stacking energy: -79.154 Base-Backbone interact. energy: -0.538 local terms energy: -107.868315 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -491.273389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.273389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.718964 (E_RNA) where: Base-Base interactions energy: -316.230 where: short stacking energy: -152.625 Base-Backbone interact. energy: -0.139 local terms energy: -175.349504 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -463.863436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.863436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.587830 (E_RNA) where: Base-Base interactions energy: -299.276 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.041 local terms energy: -170.271314 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -490.373200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.373200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.975724 (E_RNA) where: Base-Base interactions energy: -321.592 where: short stacking energy: -153.492 Base-Backbone interact. energy: 0.385 local terms energy: -169.769108 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -454.774777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.774777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.897791 (E_RNA) where: Base-Base interactions energy: -295.282 where: short stacking energy: -145.907 Base-Backbone interact. energy: -0.003 local terms energy: -159.612847 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -46.886 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: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -425.925454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.925454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.107636 (E_RNA) where: Base-Base interactions energy: -281.873 where: short stacking energy: -127.146 Base-Backbone interact. energy: 0.000 local terms energy: -144.234872 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -403.398806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.398806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.687143 (E_RNA) where: Base-Base interactions energy: -262.606 where: short stacking energy: -127.786 Base-Backbone interact. energy: 0.797 local terms energy: -141.877976 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -410.692301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.692301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.375177 (E_RNA) where: Base-Base interactions energy: -266.219 where: short stacking energy: -113.121 Base-Backbone interact. energy: -0.444 local terms energy: -144.712285 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -33.836 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: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -392.931126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.931126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.401274 (E_RNA) where: Base-Base interactions energy: -257.058 where: short stacking energy: -120.137 Base-Backbone interact. energy: 0.251 local terms energy: -136.594561 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -32.155 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: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -328.290770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.290770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.808267 (E_RNA) where: Base-Base interactions energy: -217.497 where: short stacking energy: -87.414 Base-Backbone interact. energy: -0.325 local terms energy: -111.986520 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -320.735195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.735195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.578803 (E_RNA) where: Base-Base interactions energy: -205.044 where: short stacking energy: -81.646 Base-Backbone interact. energy: -0.463 local terms energy: -116.071763 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -21.188 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: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -522.203211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.203211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.458484 (E_RNA) where: Base-Base interactions energy: -344.094 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.581 local terms energy: -177.782664 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -464.867476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.867476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.979302 (E_RNA) where: Base-Base interactions energy: -292.543 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.009 local terms energy: -177.427758 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -491.095357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.095357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.344087 (E_RNA) where: Base-Base interactions energy: -313.953 where: short stacking energy: -154.366 Base-Backbone interact. energy: 1.032 local terms energy: -178.423499 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.440 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: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -468.868772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.868772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.561011 (E_RNA) where: Base-Base interactions energy: -302.432 where: short stacking energy: -144.656 Base-Backbone interact. energy: -0.210 local terms energy: -166.919466 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -41.212 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: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -433.986264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.986264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.765244 (E_RNA) where: Base-Base interactions energy: -269.310 where: short stacking energy: -120.118 Base-Backbone interact. energy: -0.171 local terms energy: -165.284250 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -40.766 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: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -415.776637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.776637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.134761 (E_RNA) where: Base-Base interactions energy: -274.859 where: short stacking energy: -125.688 Base-Backbone interact. energy: 0.613 local terms energy: -141.889136 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -411.460041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.460041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.702269 (E_RNA) where: Base-Base interactions energy: -264.713 where: short stacking energy: -119.973 Base-Backbone interact. energy: 1.589 local terms energy: -148.578136 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -34.574 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: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -407.662908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.662908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.260354 (E_RNA) where: Base-Base interactions energy: -269.908 where: short stacking energy: -119.820 Base-Backbone interact. energy: -0.136 local terms energy: -138.216768 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -346.716650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.716650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.007262 (E_RNA) where: Base-Base interactions energy: -237.824 where: short stacking energy: -97.652 Base-Backbone interact. energy: 1.332 local terms energy: -110.515431 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -16.568 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -330.299525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.299525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.302472 (E_RNA) where: Base-Base interactions energy: -215.596 where: short stacking energy: -90.932 Base-Backbone interact. energy: -0.049 local terms energy: -115.657152 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -21.658 Dist. restrs. and SS energy: 1.003 (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: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -511.481030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.481030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.073027 (E_RNA) where: Base-Base interactions energy: -327.196 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.008 local terms energy: -184.869869 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -48.231 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: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -459.976468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.976468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.453358 (E_RNA) where: Base-Base interactions energy: -291.927 where: short stacking energy: -142.364 Base-Backbone interact. energy: -0.204 local terms energy: -168.321934 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -451.171234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.171234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.300438 (E_RNA) where: Base-Base interactions energy: -300.411 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.331 local terms energy: -155.558591 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -487.039136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.039136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.485593 (E_RNA) where: Base-Base interactions energy: -315.609 where: short stacking energy: -157.200 Base-Backbone interact. energy: -1.198 local terms energy: -170.678939 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -47.095 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: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -434.758684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.758684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.419601 (E_RNA) where: Base-Base interactions energy: -277.908 where: short stacking energy: -127.725 Base-Backbone interact. energy: -1.454 local terms energy: -156.058205 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -39.754 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: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -439.589446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.589446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.538724 (E_RNA) where: Base-Base interactions energy: -284.036 where: short stacking energy: -139.664 Base-Backbone interact. energy: -0.016 local terms energy: -156.486844 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -46.900 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: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -430.908986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.908986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.677558 (E_RNA) where: Base-Base interactions energy: -276.612 where: short stacking energy: -127.364 Base-Backbone interact. energy: -0.273 local terms energy: -154.792197 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -34.729 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: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -410.302097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.302097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.340701 (E_RNA) where: Base-Base interactions energy: -256.715 where: short stacking energy: -116.323 Base-Backbone interact. energy: -0.431 local terms energy: -154.193910 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -345.010254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.010254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.813098 (E_RNA) where: Base-Base interactions energy: -216.883 where: short stacking energy: -96.707 Base-Backbone interact. energy: -0.190 local terms energy: -130.739917 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -318.356337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.356337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.119246 (E_RNA) where: Base-Base interactions energy: -212.628 where: short stacking energy: -92.312 Base-Backbone interact. energy: -0.285 local terms energy: -108.206468 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -534.131524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.131524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.796673 (E_RNA) where: Base-Base interactions energy: -348.967 where: short stacking energy: -174.876 Base-Backbone interact. energy: -0.009 local terms energy: -185.820905 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -58.065 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: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -466.143932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.143932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.531669 (E_RNA) where: Base-Base interactions energy: -309.109 where: short stacking energy: -158.711 Base-Backbone interact. energy: 0.136 local terms energy: -158.558246 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -43.267 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: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -472.313680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.313680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.460546 (E_RNA) where: Base-Base interactions energy: -304.080 where: short stacking energy: -153.889 Base-Backbone interact. energy: 0.193 local terms energy: -169.573096 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -46.161 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: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -470.544965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.544965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.051798 (E_RNA) where: Base-Base interactions energy: -310.159 where: short stacking energy: -147.801 Base-Backbone interact. energy: -0.821 local terms energy: -160.072097 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -42.236 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: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -439.769321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.769321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.166054 (E_RNA) where: Base-Base interactions energy: -279.975 where: short stacking energy: -131.190 Base-Backbone interact. energy: 1.528 local terms energy: -161.719629 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -451.611856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.611856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.076253 (E_RNA) where: Base-Base interactions energy: -297.358 where: short stacking energy: -130.675 Base-Backbone interact. energy: -0.080 local terms energy: -154.637822 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -421.502924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.502924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.304053 (E_RNA) where: Base-Base interactions energy: -268.833 where: short stacking energy: -125.204 Base-Backbone interact. energy: -0.340 local terms energy: -153.130706 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -393.072517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.072517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.595344 (E_RNA) where: Base-Base interactions energy: -255.756 where: short stacking energy: -120.617 Base-Backbone interact. energy: 0.340 local terms energy: -138.179373 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -34.641 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: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -322.273760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.273760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.025646 (E_RNA) where: Base-Base interactions energy: -208.231 where: short stacking energy: -93.448 Base-Backbone interact. energy: -0.533 local terms energy: -114.261339 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -322.851664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.851664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.111090 (E_RNA) where: Base-Base interactions energy: -207.514 where: short stacking energy: -86.259 Base-Backbone interact. energy: 1.115 local terms energy: -117.711800 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -526.284154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.284154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.533393 (E_RNA) where: Base-Base interactions energy: -348.008 where: short stacking energy: -177.303 Base-Backbone interact. energy: -0.227 local terms energy: -178.298254 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -54.834 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: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -460.681571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.681571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.132671 (E_RNA) where: Base-Base interactions energy: -298.901 where: short stacking energy: -152.655 Base-Backbone interact. energy: 0.140 local terms energy: -162.371735 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -39.205 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: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -475.432480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.432480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.787259 (E_RNA) where: Base-Base interactions energy: -308.083 where: short stacking energy: -145.895 Base-Backbone interact. energy: -0.185 local terms energy: -167.519062 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -453.738483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.738483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.046898 (E_RNA) where: Base-Base interactions energy: -290.742 where: short stacking energy: -142.530 Base-Backbone interact. energy: -0.491 local terms energy: -162.814409 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -39.590 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: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -445.757555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.757555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.248201 (E_RNA) where: Base-Base interactions energy: -294.388 where: short stacking energy: -135.689 Base-Backbone interact. energy: -0.188 local terms energy: -151.671701 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -36.201 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: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -454.590214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.590214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.993773 (E_RNA) where: Base-Base interactions energy: -304.327 where: short stacking energy: -132.183 Base-Backbone interact. energy: -1.497 local terms energy: -149.169033 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -40.958 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: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -409.123684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.123684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.774419 (E_RNA) where: Base-Base interactions energy: -270.735 where: short stacking energy: -134.670 Base-Backbone interact. energy: 1.555 local terms energy: -140.594214 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -421.215050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.215050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.536638 (E_RNA) where: Base-Base interactions energy: -279.498 where: short stacking energy: -133.050 Base-Backbone interact. energy: -0.208 local terms energy: -141.830346 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -43.838 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: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -327.256692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.256692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.079261 (E_RNA) where: Base-Base interactions energy: -210.810 where: short stacking energy: -84.669 Base-Backbone interact. energy: 0.111 local terms energy: -117.380685 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -351.923176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.923176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.540337 (E_RNA) where: Base-Base interactions energy: -226.460 where: short stacking energy: -95.644 Base-Backbone interact. energy: -0.366 local terms energy: -125.714743 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -29.987 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: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -524.321031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.321031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.899738 (E_RNA) where: Base-Base interactions energy: -335.487 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.386 local terms energy: -189.027596 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -52.413 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: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -470.887670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.887670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.023385 (E_RNA) where: Base-Base interactions energy: -304.408 where: short stacking energy: -147.321 Base-Backbone interact. energy: -0.025 local terms energy: -166.590710 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -43.115 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: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -493.032321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.032321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.372894 (E_RNA) where: Base-Base interactions energy: -322.699 where: short stacking energy: -155.258 Base-Backbone interact. energy: -0.098 local terms energy: -170.576174 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -450.466777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.466777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.740614 (E_RNA) where: Base-Base interactions energy: -285.015 where: short stacking energy: -137.983 Base-Backbone interact. energy: -1.250 local terms energy: -164.475240 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -441.010554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.010554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.345702 (E_RNA) where: Base-Base interactions energy: -289.248 where: short stacking energy: -133.161 Base-Backbone interact. energy: -0.074 local terms energy: -152.023666 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -401.912356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.912356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.274862 (E_RNA) where: Base-Base interactions energy: -264.828 where: short stacking energy: -124.327 Base-Backbone interact. energy: -0.366 local terms energy: -137.080638 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -429.677366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.677366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.925663 (E_RNA) where: Base-Base interactions energy: -275.640 where: short stacking energy: -128.662 Base-Backbone interact. energy: -0.177 local terms energy: -154.108437 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -403.383400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.383400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.564290 (E_RNA) where: Base-Base interactions energy: -273.455 where: short stacking energy: -125.042 Base-Backbone interact. energy: -0.208 local terms energy: -129.900830 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -320.688092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.688092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.385072 (E_RNA) where: Base-Base interactions energy: -212.844 where: short stacking energy: -85.745 Base-Backbone interact. energy: -0.583 local terms energy: -110.958199 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -13.373 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -345.645540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.645540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.788967 (E_RNA) where: Base-Base interactions energy: -238.681 where: short stacking energy: -95.156 Base-Backbone interact. energy: -0.877 local terms energy: -106.231653 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -17.014 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: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -518.730506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.730506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.996358 (E_RNA) where: Base-Base interactions energy: -339.184 where: short stacking energy: -166.190 Base-Backbone interact. energy: 0.207 local terms energy: -180.018893 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -51.405 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: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -499.536191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.536191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.562119 (E_RNA) where: Base-Base interactions energy: -321.599 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.109 local terms energy: -178.854040 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -50.333 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: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -483.107335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.107335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.402710 (E_RNA) where: Base-Base interactions energy: -305.228 where: short stacking energy: -145.436 Base-Backbone interact. energy: -0.059 local terms energy: -178.115009 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -448.694730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.694730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.943535 (E_RNA) where: Base-Base interactions energy: -296.677 where: short stacking energy: -144.834 Base-Backbone interact. energy: -0.040 local terms energy: -152.226628 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -44.081 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: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -444.202675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.202675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.442893 (E_RNA) where: Base-Base interactions energy: -288.754 where: short stacking energy: -144.602 Base-Backbone interact. energy: -0.023 local terms energy: -155.665754 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -424.197247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.197247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.705682 (E_RNA) where: Base-Base interactions energy: -275.518 where: short stacking energy: -136.705 Base-Backbone interact. energy: -0.912 local terms energy: -148.275330 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -38.245 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: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -435.614945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.614945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.723162 (E_RNA) where: Base-Base interactions energy: -289.118 where: short stacking energy: -129.472 Base-Backbone interact. energy: -0.343 local terms energy: -146.262065 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -402.665145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.665145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.907029 (E_RNA) where: Base-Base interactions energy: -264.328 where: short stacking energy: -113.275 Base-Backbone interact. energy: 0.246 local terms energy: -138.825360 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -32.878 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: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -327.069640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.069640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.304098 (E_RNA) where: Base-Base interactions energy: -219.774 where: short stacking energy: -93.759 Base-Backbone interact. energy: -0.206 local terms energy: -109.323927 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -365.547564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.547564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.917124 (E_RNA) where: Base-Base interactions energy: -243.353 where: short stacking energy: -103.145 Base-Backbone interact. energy: 0.703 local terms energy: -123.267691 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -23.670 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: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -521.849460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.849460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.405044 (E_RNA) where: Base-Base interactions energy: -341.569 where: short stacking energy: -171.870 Base-Backbone interact. energy: 1.932 local terms energy: -182.768139 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -52.837 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -502.467081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.467081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.808103 (E_RNA) where: Base-Base interactions energy: -326.476 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.107 local terms energy: -176.225053 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -48.590 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: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -460.178745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.178745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.609885 (E_RNA) where: Base-Base interactions energy: -305.463 where: short stacking energy: -154.151 Base-Backbone interact. energy: -1.176 local terms energy: -153.970629 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -471.857041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.857041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.749468 (E_RNA) where: Base-Base interactions energy: -305.500 where: short stacking energy: -146.076 Base-Backbone interact. energy: 0.221 local terms energy: -167.469785 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -45.683 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: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -460.413037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.413037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.526682 (E_RNA) where: Base-Base interactions energy: -297.184 where: short stacking energy: -142.014 Base-Backbone interact. energy: -0.035 local terms energy: -163.307593 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -42.798 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: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -415.800394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.800394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.860918 (E_RNA) where: Base-Base interactions energy: -274.396 where: short stacking energy: -124.728 Base-Backbone interact. energy: -0.449 local terms energy: -141.015927 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -32.353 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: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -416.777242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.777242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.429529 (E_RNA) where: Base-Base interactions energy: -261.813 where: short stacking energy: -129.705 Base-Backbone interact. energy: 0.040 local terms energy: -155.656478 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -35.560 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: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -390.600527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.600527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.900331 (E_RNA) where: Base-Base interactions energy: -267.622 where: short stacking energy: -111.755 Base-Backbone interact. energy: 0.983 local terms energy: -124.261776 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -30.626 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: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -336.580516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.580516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.621267 (E_RNA) where: Base-Base interactions energy: -216.737 where: short stacking energy: -98.042 Base-Backbone interact. energy: -0.383 local terms energy: -120.501260 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -24.481 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: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -343.771732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.771732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.536475 (E_RNA) where: Base-Base interactions energy: -227.694 where: short stacking energy: -93.416 Base-Backbone interact. energy: 4.660 local terms energy: -121.502270 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -21.535 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: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -517.119703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.119703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.632199 (E_RNA) where: Base-Base interactions energy: -341.632 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.737 local terms energy: -175.262380 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -47.909 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: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -497.093704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.093704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.497075 (E_RNA) where: Base-Base interactions energy: -330.586 where: short stacking energy: -149.249 Base-Backbone interact. energy: -0.132 local terms energy: -166.778774 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -462.166058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.166058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.387776 (E_RNA) where: Base-Base interactions energy: -292.536 where: short stacking energy: -146.334 Base-Backbone interact. energy: 1.873 local terms energy: -171.725149 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -44.142 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: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -444.785309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.785309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.486597 (E_RNA) where: Base-Base interactions energy: -283.533 where: short stacking energy: -134.414 Base-Backbone interact. energy: -0.116 local terms energy: -161.838139 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -39.878 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: 21 Temperature: 1.100000 Total energy: -457.035531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.035531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.363970 (E_RNA) where: Base-Base interactions energy: -290.591 where: short stacking energy: -135.677 Base-Backbone interact. energy: 0.176 local terms energy: -166.949132 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -430.130718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.130718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.503556 (E_RNA) where: Base-Base interactions energy: -277.252 where: short stacking energy: -128.954 Base-Backbone interact. energy: -0.159 local terms energy: -153.091876 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -411.002757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.002757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.570375 (E_RNA) where: Base-Base interactions energy: -257.554 where: short stacking energy: -114.780 Base-Backbone interact. energy: -1.209 local terms energy: -152.806701 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -401.478716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.478716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.026163 (E_RNA) where: Base-Base interactions energy: -253.578 where: short stacking energy: -112.638 Base-Backbone interact. energy: 0.622 local terms energy: -149.069923 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -355.393228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.393228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.042262 (E_RNA) where: Base-Base interactions energy: -236.429 where: short stacking energy: -88.498 Base-Backbone interact. energy: 1.660 local terms energy: -121.273142 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -20.319 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: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -359.961971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.961971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.762387 (E_RNA) where: Base-Base interactions energy: -229.369 where: short stacking energy: -94.421 Base-Backbone interact. energy: -0.492 local terms energy: -130.902001 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -27.212 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: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -528.543610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.543610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.133147 (E_RNA) where: Base-Base interactions energy: -354.092 where: short stacking energy: -179.130 Base-Backbone interact. energy: -0.139 local terms energy: -174.901872 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -52.442 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: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -502.740731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.740731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.969164 (E_RNA) where: Base-Base interactions energy: -331.781 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.166 local terms energy: -171.021437 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -49.129 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: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -465.092994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.092994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.587225 (E_RNA) where: Base-Base interactions energy: -310.715 where: short stacking energy: -152.171 Base-Backbone interact. energy: -0.013 local terms energy: -154.860026 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -458.530139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.530139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.866300 (E_RNA) where: Base-Base interactions energy: -298.315 where: short stacking energy: -141.454 Base-Backbone interact. energy: 0.916 local terms energy: -161.467582 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -429.891500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.891500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.359467 (E_RNA) where: Base-Base interactions energy: -277.403 where: short stacking energy: -118.109 Base-Backbone interact. energy: -0.108 local terms energy: -152.848483 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -34.620 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: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -430.847576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.847576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.151211 (E_RNA) where: Base-Base interactions energy: -290.776 where: short stacking energy: -133.774 Base-Backbone interact. energy: -0.170 local terms energy: -140.204666 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -413.767602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.767602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.102470 (E_RNA) where: Base-Base interactions energy: -258.868 where: short stacking energy: -125.083 Base-Backbone interact. energy: 3.126 local terms energy: -158.359831 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -384.760110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.760110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.553276 (E_RNA) where: Base-Base interactions energy: -253.261 where: short stacking energy: -117.667 Base-Backbone interact. energy: -0.160 local terms energy: -132.131898 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -31.906 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: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -347.589397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.589397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.922287 (E_RNA) where: Base-Base interactions energy: -227.291 where: short stacking energy: -89.198 Base-Backbone interact. energy: -0.443 local terms energy: -120.188248 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -11.953 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -340.822047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.822047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.312106 (E_RNA) where: Base-Base interactions energy: -223.054 where: short stacking energy: -89.500 Base-Backbone interact. energy: -0.245 local terms energy: -118.013040 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -509.737466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.737466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.890864 (E_RNA) where: Base-Base interactions energy: -332.175 where: short stacking energy: -165.710 Base-Backbone interact. energy: 0.615 local terms energy: -178.330567 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -509.735113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.735113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.599001 (E_RNA) where: Base-Base interactions energy: -343.462 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.028 local terms energy: -167.109411 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -47.271 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: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -473.808517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.808517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.086578 (E_RNA) where: Base-Base interactions energy: -312.245 where: short stacking energy: -153.754 Base-Backbone interact. energy: 0.232 local terms energy: -162.073724 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -452.020708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.020708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.101301 (E_RNA) where: Base-Base interactions energy: -296.949 where: short stacking energy: -136.942 Base-Backbone interact. energy: -0.436 local terms energy: -154.716934 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -429.647042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.647042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.743839 (E_RNA) where: Base-Base interactions energy: -279.026 where: short stacking energy: -115.357 Base-Backbone interact. energy: -0.235 local terms energy: -150.482644 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -29.265 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: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -431.724822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.724822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.812785 (E_RNA) where: Base-Base interactions energy: -273.777 where: short stacking energy: -129.507 Base-Backbone interact. energy: -0.495 local terms energy: -158.540890 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -415.791944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.791944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.924369 (E_RNA) where: Base-Base interactions energy: -273.947 where: short stacking energy: -130.533 Base-Backbone interact. energy: -0.135 local terms energy: -141.842023 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -38.135 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: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -403.692017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.692017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.862367 (E_RNA) where: Base-Base interactions energy: -262.120 where: short stacking energy: -112.698 Base-Backbone interact. energy: 0.413 local terms energy: -142.155265 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -381.813373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.813373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.092072 (E_RNA) where: Base-Base interactions energy: -242.154 where: short stacking energy: -102.575 Base-Backbone interact. energy: -0.934 local terms energy: -139.003624 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -364.083309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.083309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.710133 (E_RNA) where: Base-Base interactions energy: -224.334 where: short stacking energy: -90.737 Base-Backbone interact. energy: -1.470 local terms energy: -138.905626 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -24.922 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: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -518.664958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.664958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.844991 (E_RNA) where: Base-Base interactions energy: -336.024 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.281 local terms energy: -182.539633 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -53.572 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: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -506.978066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.978066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.403061 (E_RNA) where: Base-Base interactions energy: -322.153 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.932 local terms energy: -184.318092 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -53.459 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: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -479.505766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.505766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.857707 (E_RNA) where: Base-Base interactions energy: -322.296 where: short stacking energy: -148.881 Base-Backbone interact. energy: -0.046 local terms energy: -157.515932 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -43.192 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: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -445.951161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.951161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.177031 (E_RNA) where: Base-Base interactions energy: -290.829 where: short stacking energy: -132.521 Base-Backbone interact. energy: -0.252 local terms energy: -155.096244 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -42.122 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: 24 Temperature: 1.100000 Total energy: -453.563955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.563955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.012681 (E_RNA) where: Base-Base interactions energy: -279.749 where: short stacking energy: -129.691 Base-Backbone interact. energy: -0.117 local terms energy: -174.146806 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -408.525342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.525342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.100961 (E_RNA) where: Base-Base interactions energy: -258.521 where: short stacking energy: -114.784 Base-Backbone interact. energy: 0.502 local terms energy: -151.081544 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -413.733951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.733951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.954415 (E_RNA) where: Base-Base interactions energy: -267.890 where: short stacking energy: -121.086 Base-Backbone interact. energy: -0.163 local terms energy: -145.901019 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -32.088 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: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -405.486141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.486141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.022282 (E_RNA) where: Base-Base interactions energy: -253.527 where: short stacking energy: -117.016 Base-Backbone interact. energy: 0.508 local terms energy: -153.003326 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -33.410 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: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -389.088951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.088951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.705696 (E_RNA) where: Base-Base interactions energy: -258.977 where: short stacking energy: -119.840 Base-Backbone interact. energy: 2.372 local terms energy: -133.100759 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -31.035 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: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -347.809435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.809435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.741736 (E_RNA) where: Base-Base interactions energy: -228.342 where: short stacking energy: -94.300 Base-Backbone interact. energy: -0.466 local terms energy: -119.933305 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -517.590691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.590691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.899765 (E_RNA) where: Base-Base interactions energy: -338.667 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.042 local terms energy: -179.190925 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -52.777 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -512.159672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.159672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.570979 (E_RNA) where: Base-Base interactions energy: -324.623 where: short stacking energy: -157.149 Base-Backbone interact. energy: -0.162 local terms energy: -187.785777 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -55.502 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -503.966426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.966426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.547601 (E_RNA) where: Base-Base interactions energy: -326.110 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.145 local terms energy: -178.292702 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -52.941 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -440.776718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.776718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.983147 (E_RNA) where: Base-Base interactions energy: -286.752 where: short stacking energy: -140.204 Base-Backbone interact. energy: -0.271 local terms energy: -153.959952 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -431.813686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.813686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.906284 (E_RNA) where: Base-Base interactions energy: -275.144 where: short stacking energy: -137.494 Base-Backbone interact. energy: -0.644 local terms energy: -156.118078 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -435.636784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.636784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.895612 (E_RNA) where: Base-Base interactions energy: -279.401 where: short stacking energy: -134.900 Base-Backbone interact. energy: -0.417 local terms energy: -156.076856 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -420.369221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.369221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.924662 (E_RNA) where: Base-Base interactions energy: -260.907 where: short stacking energy: -120.783 Base-Backbone interact. energy: 0.353 local terms energy: -160.371202 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -395.512127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.512127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.297868 (E_RNA) where: Base-Base interactions energy: -254.602 where: short stacking energy: -114.291 Base-Backbone interact. energy: -0.555 local terms energy: -141.140937 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -381.401729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.401729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.422868 (E_RNA) where: Base-Base interactions energy: -243.265 where: short stacking energy: -107.552 Base-Backbone interact. energy: -0.346 local terms energy: -138.811907 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -33.914 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: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -372.437439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.437439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.059992 (E_RNA) where: Base-Base interactions energy: -244.032 where: short stacking energy: -107.801 Base-Backbone interact. energy: -0.144 local terms energy: -128.884151 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -32.757 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: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -537.457040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.457040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.535551 (E_RNA) where: Base-Base interactions energy: -346.478 where: short stacking energy: -177.612 Base-Backbone interact. energy: -0.002 local terms energy: -191.055385 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -499.576051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.576051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.644513 (E_RNA) where: Base-Base interactions energy: -319.815 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.230 local terms energy: -179.599419 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -47.171 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: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -437.338524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.338524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.672624 (E_RNA) where: Base-Base interactions energy: -286.147 where: short stacking energy: -131.969 Base-Backbone interact. energy: -0.151 local terms energy: -151.375056 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -30.003 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: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -468.096649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.096649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.706944 (E_RNA) where: Base-Base interactions energy: -303.544 where: short stacking energy: -137.447 Base-Backbone interact. energy: -0.252 local terms energy: -164.910384 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -437.086461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.086461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.697082 (E_RNA) where: Base-Base interactions energy: -266.995 where: short stacking energy: -128.086 Base-Backbone interact. energy: -0.173 local terms energy: -170.529760 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -38.449 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: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -413.693121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.693121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.912657 (E_RNA) where: Base-Base interactions energy: -263.558 where: short stacking energy: -117.674 Base-Backbone interact. energy: 0.278 local terms energy: -150.632276 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -420.683396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.683396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.093967 (E_RNA) where: Base-Base interactions energy: -265.158 where: short stacking energy: -127.591 Base-Backbone interact. energy: -0.373 local terms energy: -155.563036 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -41.001 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: 26 Temperature: 1.250000 Total energy: -392.326835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.326835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.618125 (E_RNA) where: Base-Base interactions energy: -252.718 where: short stacking energy: -115.520 Base-Backbone interact. energy: -0.987 local terms energy: -138.913924 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -32.319 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: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -400.636119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.636119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.818683 (E_RNA) where: Base-Base interactions energy: -253.995 where: short stacking energy: -111.138 Base-Backbone interact. energy: -0.074 local terms energy: -146.749018 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -382.821333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.821333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.314684 (E_RNA) where: Base-Base interactions energy: -249.771 where: short stacking energy: -102.599 Base-Backbone interact. energy: -0.642 local terms energy: -132.902106 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -32.009 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: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -540.545083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.545083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.100135 (E_RNA) where: Base-Base interactions energy: -351.122 where: short stacking energy: -181.956 Base-Backbone interact. energy: -0.127 local terms energy: -189.850774 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -56.877 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: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -523.018295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.018295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.153675 (E_RNA) where: Base-Base interactions energy: -330.969 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.110 local terms energy: -192.074597 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -451.789843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.789843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.235888 (E_RNA) where: Base-Base interactions energy: -308.076 where: short stacking energy: -150.677 Base-Backbone interact. energy: 1.208 local terms energy: -145.368053 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -454.168293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.168293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.428065 (E_RNA) where: Base-Base interactions energy: -287.242 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.100 local terms energy: -167.086342 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -48.965 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: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -473.431366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.431366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.950117 (E_RNA) where: Base-Base interactions energy: -304.514 where: short stacking energy: -140.886 Base-Backbone interact. energy: -0.467 local terms energy: -168.968503 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -424.507770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.507770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.651478 (E_RNA) where: Base-Base interactions energy: -275.519 where: short stacking energy: -125.833 Base-Backbone interact. energy: -0.506 local terms energy: -148.626577 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -412.261031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.261031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.865402 (E_RNA) where: Base-Base interactions energy: -258.573 where: short stacking energy: -117.975 Base-Backbone interact. energy: -0.375 local terms energy: -153.917643 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -411.818695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.818695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.293578 (E_RNA) where: Base-Base interactions energy: -260.938 where: short stacking energy: -123.223 Base-Backbone interact. energy: -0.025 local terms energy: -151.330587 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -374.144731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.144731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.749099 (E_RNA) where: Base-Base interactions energy: -244.219 where: short stacking energy: -103.832 Base-Backbone interact. energy: 2.915 local terms energy: -133.445221 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -352.458220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.458220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.059652 (E_RNA) where: Base-Base interactions energy: -233.269 where: short stacking energy: -106.788 Base-Backbone interact. energy: 1.404 local terms energy: -121.194272 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -28.973 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -531.946533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.946533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.677700 (E_RNA) where: Base-Base interactions energy: -347.153 where: short stacking energy: -181.790 Base-Backbone interact. energy: -0.018 local terms energy: -185.507101 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -57.695 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: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -511.392802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.392802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.917676 (E_RNA) where: Base-Base interactions energy: -320.589 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.040 local terms energy: -191.288597 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -52.055 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: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -470.315302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.315302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.594921 (E_RNA) where: Base-Base interactions energy: -312.401 where: short stacking energy: -151.332 Base-Backbone interact. energy: 0.866 local terms energy: -159.059940 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -442.202462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.202462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.738608 (E_RNA) where: Base-Base interactions energy: -287.118 where: short stacking energy: -142.545 Base-Backbone interact. energy: -0.043 local terms energy: -155.578047 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -40.198 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: 28 Temperature: 1.100000 Total energy: -460.903429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.903429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.951128 (E_RNA) where: Base-Base interactions energy: -295.344 where: short stacking energy: -136.830 Base-Backbone interact. energy: -0.116 local terms energy: -166.491703 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -43.384 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: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -431.748225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.748225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.189989 (E_RNA) where: Base-Base interactions energy: -272.550 where: short stacking energy: -133.814 Base-Backbone interact. energy: 0.611 local terms energy: -160.250652 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -395.238054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.238054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.481792 (E_RNA) where: Base-Base interactions energy: -257.839 where: short stacking energy: -110.029 Base-Backbone interact. energy: -0.573 local terms energy: -137.069956 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -389.609279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.609279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.238081 (E_RNA) where: Base-Base interactions energy: -242.711 where: short stacking energy: -103.930 Base-Backbone interact. energy: -0.884 local terms energy: -146.642747 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -389.745841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.745841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.577482 (E_RNA) where: Base-Base interactions energy: -244.640 where: short stacking energy: -109.583 Base-Backbone interact. energy: -0.690 local terms energy: -145.247150 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -31.895 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: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -352.620447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.620447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.838684 (E_RNA) where: Base-Base interactions energy: -223.475 where: short stacking energy: -99.037 Base-Backbone interact. energy: -0.885 local terms energy: -128.478351 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -23.409 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: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -515.275962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.275962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.597916 (E_RNA) where: Base-Base interactions energy: -341.741 where: short stacking energy: -170.383 Base-Backbone interact. energy: -0.027 local terms energy: -173.830010 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -54.878 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: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -482.257592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.257592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.477032 (E_RNA) where: Base-Base interactions energy: -299.284 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.034 local terms energy: -183.159909 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -49.360 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: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -513.635338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.635338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.392483 (E_RNA) where: Base-Base interactions energy: -335.674 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.035 local terms energy: -178.683867 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -453.825648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.825648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.306856 (E_RNA) where: Base-Base interactions energy: -287.369 where: short stacking energy: -141.729 Base-Backbone interact. energy: -0.107 local terms energy: -166.831089 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -44.343 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: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -430.347235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.347235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.753580 (E_RNA) where: Base-Base interactions energy: -282.863 where: short stacking energy: -135.744 Base-Backbone interact. energy: 1.626 local terms energy: -149.516115 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -433.217101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.217101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.533207 (E_RNA) where: Base-Base interactions energy: -275.867 where: short stacking energy: -134.731 Base-Backbone interact. energy: -0.116 local terms energy: -157.550386 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -399.050601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.050601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.521494 (E_RNA) where: Base-Base interactions energy: -264.045 where: short stacking energy: -115.527 Base-Backbone interact. energy: 0.058 local terms energy: -135.534664 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -27.493 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: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -396.135612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.135612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.222657 (E_RNA) where: Base-Base interactions energy: -249.241 where: short stacking energy: -118.449 Base-Backbone interact. energy: 2.981 local terms energy: -149.962647 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -32.102 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: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -369.764225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.764225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.321391 (E_RNA) where: Base-Base interactions energy: -251.036 where: short stacking energy: -97.936 Base-Backbone interact. energy: 0.865 local terms energy: -120.150264 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -24.847 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: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -344.234901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.234901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.495752 (E_RNA) where: Base-Base interactions energy: -229.335 where: short stacking energy: -101.627 Base-Backbone interact. energy: 0.228 local terms energy: -115.388244 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -15.171 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: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -526.476995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.476995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.819056 (E_RNA) where: Base-Base interactions energy: -342.636 where: short stacking energy: -171.336 Base-Backbone interact. energy: 0.059 local terms energy: -184.242500 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -56.840 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -490.582635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.582635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.715381 (E_RNA) where: Base-Base interactions energy: -324.952 where: short stacking energy: -157.627 Base-Backbone interact. energy: -0.102 local terms energy: -165.660891 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -488.292383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.292383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.547085 (E_RNA) where: Base-Base interactions energy: -320.001 where: short stacking energy: -151.530 Base-Backbone interact. energy: 0.181 local terms energy: -168.726537 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -461.931753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.931753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.338619 (E_RNA) where: Base-Base interactions energy: -299.346 where: short stacking energy: -145.198 Base-Backbone interact. energy: -0.353 local terms energy: -162.640017 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -41.952 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: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -429.252070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.252070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.891710 (E_RNA) where: Base-Base interactions energy: -276.414 where: short stacking energy: -129.026 Base-Backbone interact. energy: -0.215 local terms energy: -154.262847 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -419.021173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.021173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.085289 (E_RNA) where: Base-Base interactions energy: -273.391 where: short stacking energy: -123.892 Base-Backbone interact. energy: -0.212 local terms energy: -145.481882 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -35.401 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: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -409.348979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.348979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.704709 (E_RNA) where: Base-Base interactions energy: -258.310 where: short stacking energy: -117.484 Base-Backbone interact. energy: 0.527 local terms energy: -151.921896 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -391.226315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.226315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.729765 (E_RNA) where: Base-Base interactions energy: -256.814 where: short stacking energy: -103.766 Base-Backbone interact. energy: -0.333 local terms energy: -134.582612 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -32.483 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: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -371.651890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.651890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.970785 (E_RNA) where: Base-Base interactions energy: -246.936 where: short stacking energy: -112.512 Base-Backbone interact. energy: -0.078 local terms energy: -124.956603 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -31.303 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: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -360.356581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.356581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.975266 (E_RNA) where: Base-Base interactions energy: -234.723 where: short stacking energy: -101.111 Base-Backbone interact. energy: -0.282 local terms energy: -125.970358 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -25.346 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: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -516.037613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.037613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.446733 (E_RNA) where: Base-Base interactions energy: -334.254 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.115 local terms energy: -182.077762 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -501.853930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.853930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.313887 (E_RNA) where: Base-Base interactions energy: -324.587 where: short stacking energy: -160.162 Base-Backbone interact. energy: 0.933 local terms energy: -178.659249 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -509.926225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.926225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.766588 (E_RNA) where: Base-Base interactions energy: -340.030 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.063 local terms energy: -170.673242 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -47.179 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: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -472.528607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.528607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.162366 (E_RNA) where: Base-Base interactions energy: -307.381 where: short stacking energy: -146.483 Base-Backbone interact. energy: -0.216 local terms energy: -165.565410 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -47.432 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: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -440.681387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.681387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.956190 (E_RNA) where: Base-Base interactions energy: -288.894 where: short stacking energy: -141.700 Base-Backbone interact. energy: -0.270 local terms energy: -151.791790 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -423.984482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.984482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.640985 (E_RNA) where: Base-Base interactions energy: -274.754 where: short stacking energy: -137.640 Base-Backbone interact. energy: -0.198 local terms energy: -149.689389 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -41.458 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: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -400.324479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.324479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.529241 (E_RNA) where: Base-Base interactions energy: -258.842 where: short stacking energy: -118.966 Base-Backbone interact. energy: -0.205 local terms energy: -141.482091 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -398.468233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.468233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.076586 (E_RNA) where: Base-Base interactions energy: -256.498 where: short stacking energy: -117.164 Base-Backbone interact. energy: -0.437 local terms energy: -142.141800 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -30.006 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: 31 Temperature: 1.300000 Total energy: -390.053350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.053350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.492958 (E_RNA) where: Base-Base interactions energy: -258.776 where: short stacking energy: -118.318 Base-Backbone interact. energy: -0.809 local terms energy: -130.907632 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -29.838 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: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -359.802536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.802536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.763350 (E_RNA) where: Base-Base interactions energy: -227.750 where: short stacking energy: -99.528 Base-Backbone interact. energy: -0.119 local terms energy: -132.894360 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -512.432331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.432331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.131178 (E_RNA) where: Base-Base interactions energy: -321.698 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.245 local terms energy: -191.188623 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -53.303 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: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -480.586619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.586619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.176435 (E_RNA) where: Base-Base interactions energy: -312.542 where: short stacking energy: -149.300 Base-Backbone interact. energy: -0.268 local terms energy: -168.366495 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -484.837742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.837742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.136770 (E_RNA) where: Base-Base interactions energy: -315.108 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.506 local terms energy: -170.521940 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -41.098 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: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -473.213522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.213522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.497704 (E_RNA) where: Base-Base interactions energy: -307.933 where: short stacking energy: -146.494 Base-Backbone interact. energy: -0.120 local terms energy: -165.444307 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -419.862036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.862036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.030078 (E_RNA) where: Base-Base interactions energy: -268.594 where: short stacking energy: -126.127 Base-Backbone interact. energy: -0.725 local terms energy: -150.711070 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -426.171582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.171582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.914105 (E_RNA) where: Base-Base interactions energy: -290.365 where: short stacking energy: -140.344 Base-Backbone interact. energy: -0.180 local terms energy: -136.369276 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -387.247998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.247998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.079850 (E_RNA) where: Base-Base interactions energy: -245.665 where: short stacking energy: -111.532 Base-Backbone interact. energy: -0.438 local terms energy: -141.976920 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -32.785 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: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -387.210361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.210361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.605768 (E_RNA) where: Base-Base interactions energy: -247.048 where: short stacking energy: -110.713 Base-Backbone interact. energy: -0.335 local terms energy: -140.222808 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -32.707 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: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -356.357313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.357313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.517213 (E_RNA) where: Base-Base interactions energy: -237.714 where: short stacking energy: -97.734 Base-Backbone interact. energy: -0.613 local terms energy: -118.190270 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -20.667 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: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -366.255378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.255378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.402806 (E_RNA) where: Base-Base interactions energy: -244.785 where: short stacking energy: -98.884 Base-Backbone interact. energy: -0.822 local terms energy: -120.795686 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -27.154 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: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -524.224058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.224058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.727126 (E_RNA) where: Base-Base interactions energy: -334.928 where: short stacking energy: -170.783 Base-Backbone interact. energy: -0.027 local terms energy: -189.772101 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -53.875 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -482.412521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.412521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.541210 (E_RNA) where: Base-Base interactions energy: -308.618 where: short stacking energy: -138.325 Base-Backbone interact. energy: -0.141 local terms energy: -173.782661 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -38.183 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: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -476.058157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.058157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.479533 (E_RNA) where: Base-Base interactions energy: -304.153 where: short stacking energy: -150.110 Base-Backbone interact. energy: -0.515 local terms energy: -171.811723 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -44.426 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: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -449.397881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.397881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.567145 (E_RNA) where: Base-Base interactions energy: -280.240 where: short stacking energy: -135.537 Base-Backbone interact. energy: -0.136 local terms energy: -169.191266 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -37.994 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: 33 Temperature: 1.100000 Total energy: -419.037765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.037765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.335715 (E_RNA) where: Base-Base interactions energy: -267.714 where: short stacking energy: -131.608 Base-Backbone interact. energy: -0.152 local terms energy: -151.469581 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -430.328104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.328104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.625657 (E_RNA) where: Base-Base interactions energy: -279.706 where: short stacking energy: -130.506 Base-Backbone interact. energy: 0.562 local terms energy: -151.481746 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -41.182 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: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -413.194925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.194925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.558361 (E_RNA) where: Base-Base interactions energy: -267.313 where: short stacking energy: -126.348 Base-Backbone interact. energy: -0.158 local terms energy: -146.086774 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -31.413 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: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -385.606026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.606026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.400321 (E_RNA) where: Base-Base interactions energy: -253.372 where: short stacking energy: -114.368 Base-Backbone interact. energy: -0.193 local terms energy: -132.835767 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -378.542446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.542446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.303841 (E_RNA) where: Base-Base interactions energy: -242.445 where: short stacking energy: -111.654 Base-Backbone interact. energy: -0.109 local terms energy: -136.749956 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -358.149933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.149933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.413311 (E_RNA) where: Base-Base interactions energy: -229.218 where: short stacking energy: -102.663 Base-Backbone interact. energy: -1.444 local terms energy: -127.752201 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -25.089 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: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -522.202021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.202021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.834610 (E_RNA) where: Base-Base interactions energy: -345.680 where: short stacking energy: -175.672 Base-Backbone interact. energy: -0.023 local terms energy: -177.131574 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -54.438 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: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -502.832995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.832995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.466714 (E_RNA) where: Base-Base interactions energy: -333.911 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.621 local terms energy: -168.934756 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -43.233 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: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -480.605885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.605885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.695770 (E_RNA) where: Base-Base interactions energy: -310.090 where: short stacking energy: -137.983 Base-Backbone interact. energy: -0.483 local terms energy: -170.122973 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -442.218662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.218662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.697268 (E_RNA) where: Base-Base interactions energy: -283.219 where: short stacking energy: -140.185 Base-Backbone interact. energy: 0.697 local terms energy: -160.175012 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -40.512 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: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -433.659987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.659987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.768289 (E_RNA) where: Base-Base interactions energy: -276.421 where: short stacking energy: -136.845 Base-Backbone interact. energy: 0.647 local terms energy: -157.993800 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -416.191932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.191932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.995428 (E_RNA) where: Base-Base interactions energy: -279.414 where: short stacking energy: -130.625 Base-Backbone interact. energy: -0.113 local terms energy: -137.468021 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -29.936 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -402.113736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.113736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.278465 (E_RNA) where: Base-Base interactions energy: -266.619 where: short stacking energy: -125.862 Base-Backbone interact. energy: -0.268 local terms energy: -135.391222 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -34.236 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: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -384.681341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.681341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.257945 (E_RNA) where: Base-Base interactions energy: -256.911 where: short stacking energy: -112.355 Base-Backbone interact. energy: -0.921 local terms energy: -127.426106 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -38.326 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: 34 Temperature: 1.300000 Total energy: -372.364308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.364308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.062465 (E_RNA) where: Base-Base interactions energy: -245.883 where: short stacking energy: -111.236 Base-Backbone interact. energy: -0.741 local terms energy: -126.439107 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -379.249252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.249252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.292358 (E_RNA) where: Base-Base interactions energy: -249.483 where: short stacking energy: -114.616 Base-Backbone interact. energy: 1.593 local terms energy: -132.402122 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -28.114 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: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -513.369864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.369864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.686895 (E_RNA) where: Base-Base interactions energy: -335.259 where: short stacking energy: -156.371 Base-Backbone interact. energy: -0.178 local terms energy: -178.249642 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -492.843586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.843586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.234767 (E_RNA) where: Base-Base interactions energy: -328.604 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.162 local terms energy: -164.467991 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -47.411 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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -481.517743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.517743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.266776 (E_RNA) where: Base-Base interactions energy: -316.736 where: short stacking energy: -150.777 Base-Backbone interact. energy: -0.033 local terms energy: -165.497759 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -44.885 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: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -428.654669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.654669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.729235 (E_RNA) where: Base-Base interactions energy: -279.760 where: short stacking energy: -125.783 Base-Backbone interact. energy: -0.733 local terms energy: -148.235998 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -30.839 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -413.485450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.485450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.042798 (E_RNA) where: Base-Base interactions energy: -261.669 where: short stacking energy: -115.041 Base-Backbone interact. energy: -0.087 local terms energy: -152.286802 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -29.828 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: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -438.935753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.935753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.051574 (E_RNA) where: Base-Base interactions energy: -289.017 where: short stacking energy: -137.770 Base-Backbone interact. energy: -0.305 local terms energy: -149.730021 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -392.460265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.460265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.855326 (E_RNA) where: Base-Base interactions energy: -250.991 where: short stacking energy: -111.575 Base-Backbone interact. energy: -0.485 local terms energy: -141.379773 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -391.769580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.769580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.232267 (E_RNA) where: Base-Base interactions energy: -249.893 where: short stacking energy: -114.018 Base-Backbone interact. energy: -0.694 local terms energy: -141.645876 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -395.951697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.951697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.474540 (E_RNA) where: Base-Base interactions energy: -250.212 where: short stacking energy: -106.502 Base-Backbone interact. energy: -0.433 local terms energy: -145.829808 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -31.119 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: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -369.002097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.002097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.477989 (E_RNA) where: Base-Base interactions energy: -237.920 where: short stacking energy: -103.728 Base-Backbone interact. energy: -0.281 local terms energy: -131.277702 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -26.299 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: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -525.160125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.160125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.708466 (E_RNA) where: Base-Base interactions energy: -352.590 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.491 local terms energy: -172.627577 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -48.738 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: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -513.056866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.056866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.358835 (E_RNA) where: Base-Base interactions energy: -332.327 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.277 local terms energy: -180.754822 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -51.715 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: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -481.957636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.957636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.433339 (E_RNA) where: Base-Base interactions energy: -319.258 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.133 local terms energy: -163.043062 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -446.175106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.175106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.348625 (E_RNA) where: Base-Base interactions energy: -293.424 where: short stacking energy: -138.486 Base-Backbone interact. energy: -0.461 local terms energy: -152.463516 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -438.420003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.420003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.582355 (E_RNA) where: Base-Base interactions energy: -278.333 where: short stacking energy: -130.750 Base-Backbone interact. energy: 1.907 local terms energy: -162.156186 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -407.388391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.388391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.514820 (E_RNA) where: Base-Base interactions energy: -268.820 where: short stacking energy: -130.456 Base-Backbone interact. energy: -0.713 local terms energy: -137.982126 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -393.204476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.204476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.476877 (E_RNA) where: Base-Base interactions energy: -249.886 where: short stacking energy: -118.962 Base-Backbone interact. energy: -0.310 local terms energy: -143.280482 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -383.485949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.485949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.891178 (E_RNA) where: Base-Base interactions energy: -245.240 where: short stacking energy: -112.793 Base-Backbone interact. energy: -0.064 local terms energy: -138.586606 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -32.626 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: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -396.342287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.342287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.490762 (E_RNA) where: Base-Base interactions energy: -252.585 where: short stacking energy: -113.086 Base-Backbone interact. energy: -0.643 local terms energy: -144.262652 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -363.951507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.951507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.214062 (E_RNA) where: Base-Base interactions energy: -231.391 where: short stacking energy: -106.970 Base-Backbone interact. energy: -1.383 local terms energy: -131.439493 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -20.220 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: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -538.537581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.537581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.977222 (E_RNA) where: Base-Base interactions energy: -349.801 where: short stacking energy: -178.797 Base-Backbone interact. energy: -0.010 local terms energy: -189.165751 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -56.822 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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -507.986773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.986773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.423868 (E_RNA) where: Base-Base interactions energy: -342.214 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.494 local terms energy: -165.716372 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -489.650481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.650481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.174856 (E_RNA) where: Base-Base interactions energy: -322.274 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.409 local terms energy: -167.491529 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -46.058 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: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -438.115389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.115389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.521889 (E_RNA) where: Base-Base interactions energy: -280.168 where: short stacking energy: -135.442 Base-Backbone interact. energy: -0.345 local terms energy: -158.009222 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -39.140 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: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -430.193990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.193990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.681511 (E_RNA) where: Base-Base interactions energy: -272.235 where: short stacking energy: -131.872 Base-Backbone interact. energy: -0.597 local terms energy: -157.849116 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -40.709 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: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -411.091525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.091525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.637047 (E_RNA) where: Base-Base interactions energy: -272.905 where: short stacking energy: -111.890 Base-Backbone interact. energy: -0.754 local terms energy: -137.978592 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -419.532991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.532991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.826746 (E_RNA) where: Base-Base interactions energy: -266.557 where: short stacking energy: -119.664 Base-Backbone interact. energy: -0.423 local terms energy: -152.846744 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -34.478 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: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -395.269469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.269469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.733217 (E_RNA) where: Base-Base interactions energy: -257.296 where: short stacking energy: -119.579 Base-Backbone interact. energy: -0.983 local terms energy: -137.453674 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -36.656 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: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -397.103645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.103645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.590785 (E_RNA) where: Base-Base interactions energy: -252.849 where: short stacking energy: -116.688 Base-Backbone interact. energy: 2.467 local terms energy: -147.209158 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -28.898 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: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -344.746256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.746256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.473314 (E_RNA) where: Base-Base interactions energy: -210.238 where: short stacking energy: -89.904 Base-Backbone interact. energy: 1.319 local terms energy: -136.554266 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -528.807521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.807521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.557238 (E_RNA) where: Base-Base interactions energy: -350.789 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.114 local terms energy: -178.654372 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -503.823674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.823674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.100713 (E_RNA) where: Base-Base interactions energy: -326.973 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.060 local terms energy: -177.067656 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -480.277795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.277795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.460675 (E_RNA) where: Base-Base interactions energy: -313.168 where: short stacking energy: -153.403 Base-Backbone interact. energy: -0.064 local terms energy: -167.229500 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -435.238630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.238630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.582029 (E_RNA) where: Base-Base interactions energy: -283.967 where: short stacking energy: -131.776 Base-Backbone interact. energy: -0.101 local terms energy: -151.513946 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -39.994 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: 38 Temperature: 1.100000 Total energy: -426.600871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.600871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.279625 (E_RNA) where: Base-Base interactions energy: -267.781 where: short stacking energy: -117.626 Base-Backbone interact. energy: -0.273 local terms energy: -159.224891 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -420.216903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.216903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.868719 (E_RNA) where: Base-Base interactions energy: -270.989 where: short stacking energy: -131.277 Base-Backbone interact. energy: -0.308 local terms energy: -149.572442 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -36.800 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: 38 Temperature: 1.200000 Total energy: -425.936669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.936669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.492756 (E_RNA) where: Base-Base interactions energy: -281.075 where: short stacking energy: -120.874 Base-Backbone interact. energy: -0.974 local terms energy: -144.443096 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -33.898 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: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -390.686708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.686708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.858042 (E_RNA) where: Base-Base interactions energy: -239.390 where: short stacking energy: -106.842 Base-Backbone interact. energy: -0.368 local terms energy: -151.100165 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -363.475755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.475755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.962083 (E_RNA) where: Base-Base interactions energy: -221.974 where: short stacking energy: -104.125 Base-Backbone interact. energy: -0.165 local terms energy: -141.822719 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -383.886208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.886208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.759242 (E_RNA) where: Base-Base interactions energy: -246.789 where: short stacking energy: -110.255 Base-Backbone interact. energy: 3.368 local terms energy: -141.338285 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -31.585 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: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -524.889528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.889528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.889528 (E_RNA) where: Base-Base interactions energy: -349.770 where: short stacking energy: -174.906 Base-Backbone interact. energy: 0.307 local terms energy: -175.427376 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -54.522 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: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -510.719918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.719918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.993922 (E_RNA) where: Base-Base interactions energy: -338.676 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.066 local terms energy: -172.251498 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -468.972117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.972117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.323359 (E_RNA) where: Base-Base interactions energy: -293.798 where: short stacking energy: -150.692 Base-Backbone interact. energy: -0.056 local terms energy: -175.469987 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -45.007 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: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -465.411378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.411378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.577356 (E_RNA) where: Base-Base interactions energy: -311.598 where: short stacking energy: -154.939 Base-Backbone interact. energy: -0.221 local terms energy: -153.758274 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -425.849792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.849792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.025097 (E_RNA) where: Base-Base interactions energy: -268.200 where: short stacking energy: -125.768 Base-Backbone interact. energy: -0.213 local terms energy: -157.612050 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -39.375 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: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -422.213954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.213954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.582921 (E_RNA) where: Base-Base interactions energy: -280.981 where: short stacking energy: -121.091 Base-Backbone interact. energy: 0.620 local terms energy: -142.221245 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -27.495 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: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -420.249308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.249308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.415468 (E_RNA) where: Base-Base interactions energy: -274.902 where: short stacking energy: -124.526 Base-Backbone interact. energy: -0.313 local terms energy: -145.200200 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -396.693162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.693162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.797431 (E_RNA) where: Base-Base interactions energy: -261.556 where: short stacking energy: -114.704 Base-Backbone interact. energy: -0.880 local terms energy: -134.360988 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -34.564 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: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -355.118121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.118121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.869669 (E_RNA) where: Base-Base interactions energy: -223.653 where: short stacking energy: -87.395 Base-Backbone interact. energy: -0.287 local terms energy: -131.929490 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -373.620503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.620503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.744516 (E_RNA) where: Base-Base interactions energy: -255.005 where: short stacking energy: -111.557 Base-Backbone interact. energy: -0.138 local terms energy: -118.601652 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -29.498 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: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -523.009933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.009933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.227711 (E_RNA) where: Base-Base interactions energy: -344.857 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.008 local terms energy: -178.361975 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -51.559 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: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -511.597742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.597742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.826104 (E_RNA) where: Base-Base interactions energy: -333.866 where: short stacking energy: -171.296 Base-Backbone interact. energy: 0.769 local terms energy: -178.729520 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -51.940 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: 40 Temperature: 1.000000 Total energy: -491.178036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.178036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.392432 (E_RNA) where: Base-Base interactions energy: -319.207 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.038 local terms energy: -172.147722 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -470.693776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.693776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.429462 (E_RNA) where: Base-Base interactions energy: -305.110 where: short stacking energy: -142.687 Base-Backbone interact. energy: -0.051 local terms energy: -166.268925 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -43.157 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: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -425.990656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.990656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.091662 (E_RNA) where: Base-Base interactions energy: -273.303 where: short stacking energy: -129.930 Base-Backbone interact. energy: -0.194 local terms energy: -152.594102 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -415.745656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.745656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.894477 (E_RNA) where: Base-Base interactions energy: -267.776 where: short stacking energy: -123.054 Base-Backbone interact. energy: -0.481 local terms energy: -147.637241 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -34.796 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: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -406.726178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.726178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.188015 (E_RNA) where: Base-Base interactions energy: -270.142 where: short stacking energy: -128.467 Base-Backbone interact. energy: 2.410 local terms energy: -139.456087 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -412.684027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.684027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.948251 (E_RNA) where: Base-Base interactions energy: -264.469 where: short stacking energy: -126.728 Base-Backbone interact. energy: -0.127 local terms energy: -148.352709 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -388.703058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.703058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.435355 (E_RNA) where: Base-Base interactions energy: -252.377 where: short stacking energy: -114.895 Base-Backbone interact. energy: -0.311 local terms energy: -136.747297 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -364.124445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.124445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.880220 (E_RNA) where: Base-Base interactions energy: -236.666 where: short stacking energy: -104.388 Base-Backbone interact. energy: -0.064 local terms energy: -128.150457 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -28.314 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: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -520.516330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.516330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.857798 (E_RNA) where: Base-Base interactions energy: -340.547 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.249 local terms energy: -180.061128 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -52.006 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: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -484.119930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.119930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.849411 (E_RNA) where: Base-Base interactions energy: -315.963 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.577 local terms energy: -168.309231 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -490.068805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.068805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.715913 (E_RNA) where: Base-Base interactions energy: -328.701 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.004 local terms energy: -162.011499 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -495.418732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.418732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.851861 (E_RNA) where: Base-Base interactions energy: -324.884 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.982 local terms energy: -169.985645 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -46.350 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: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -435.030742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.030742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.249255 (E_RNA) where: Base-Base interactions energy: -278.887 where: short stacking energy: -123.989 Base-Backbone interact. energy: -0.265 local terms energy: -156.098040 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -426.592796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.592796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.879412 (E_RNA) where: Base-Base interactions energy: -274.567 where: short stacking energy: -128.576 Base-Backbone interact. energy: -0.203 local terms energy: -152.109364 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -34.862 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: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -394.151836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.151836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.626714 (E_RNA) where: Base-Base interactions energy: -258.289 where: short stacking energy: -110.925 Base-Backbone interact. energy: -0.213 local terms energy: -136.124335 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -32.810 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: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -400.026460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.026460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.519523 (E_RNA) where: Base-Base interactions energy: -259.833 where: short stacking energy: -128.523 Base-Backbone interact. energy: -1.787 local terms energy: -138.899759 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -384.694791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.694791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.948493 (E_RNA) where: Base-Base interactions energy: -258.094 where: short stacking energy: -110.584 Base-Backbone interact. energy: -0.228 local terms energy: -126.626145 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -30.185 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -353.611097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.611097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.108437 (E_RNA) where: Base-Base interactions energy: -225.149 where: short stacking energy: -97.186 Base-Backbone interact. energy: -0.153 local terms energy: -128.806161 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -518.612902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.612902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.194898 (E_RNA) where: Base-Base interactions energy: -342.636 where: short stacking energy: -171.092 Base-Backbone interact. energy: -0.092 local terms energy: -176.466944 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -494.758126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.758126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.123191 (E_RNA) where: Base-Base interactions energy: -324.670 where: short stacking energy: -170.174 Base-Backbone interact. energy: 0.260 local terms energy: -170.713544 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -493.770370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.770370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.184376 (E_RNA) where: Base-Base interactions energy: -316.047 where: short stacking energy: -152.081 Base-Backbone interact. energy: 0.031 local terms energy: -178.167863 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -46.623 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: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -483.838778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.838778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.979778 (E_RNA) where: Base-Base interactions energy: -320.307 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.052 local terms energy: -163.620712 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -440.361224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.361224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.545942 (E_RNA) where: Base-Base interactions energy: -289.533 where: short stacking energy: -140.677 Base-Backbone interact. energy: -0.256 local terms energy: -150.756538 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -423.197986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.197986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.818317 (E_RNA) where: Base-Base interactions energy: -263.895 where: short stacking energy: -122.210 Base-Backbone interact. energy: 0.786 local terms energy: -160.709277 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -421.180077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.180077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.430749 (E_RNA) where: Base-Base interactions energy: -268.684 where: short stacking energy: -127.311 Base-Backbone interact. energy: 0.331 local terms energy: -153.078064 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -38.618 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: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -397.547557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.547557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.345629 (E_RNA) where: Base-Base interactions energy: -248.088 where: short stacking energy: -114.478 Base-Backbone interact. energy: -0.386 local terms energy: -149.871944 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -34.825 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: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -359.261114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.261114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.551787 (E_RNA) where: Base-Base interactions energy: -242.057 where: short stacking energy: -104.446 Base-Backbone interact. energy: -0.254 local terms energy: -117.241117 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -12.108 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -363.325923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.325923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.550313 (E_RNA) where: Base-Base interactions energy: -239.487 where: short stacking energy: -100.143 Base-Backbone interact. energy: -0.523 local terms energy: -123.540040 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -23.837 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: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -527.300525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.300525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.597765 (E_RNA) where: Base-Base interactions energy: -340.855 where: short stacking energy: -170.041 Base-Backbone interact. energy: 0.934 local terms energy: -187.676693 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -505.019137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.019137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.286071 (E_RNA) where: Base-Base interactions energy: -327.438 where: short stacking energy: -149.912 Base-Backbone interact. energy: 0.443 local terms energy: -178.290918 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -45.405 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: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -503.815972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.815972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.967718 (E_RNA) where: Base-Base interactions energy: -317.897 where: short stacking energy: -150.475 Base-Backbone interact. energy: -0.310 local terms energy: -185.760450 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -466.896781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.896781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.988136 (E_RNA) where: Base-Base interactions energy: -314.106 where: short stacking energy: -146.919 Base-Backbone interact. energy: -0.121 local terms energy: -152.761826 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -433.962062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.962062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.264847 (E_RNA) where: Base-Base interactions energy: -280.731 where: short stacking energy: -133.242 Base-Backbone interact. energy: 0.389 local terms energy: -153.922598 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -415.009404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.009404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.081706 (E_RNA) where: Base-Base interactions energy: -260.459 where: short stacking energy: -122.665 Base-Backbone interact. energy: 0.441 local terms energy: -155.063496 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -33.866 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: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -415.813338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.813338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.717485 (E_RNA) where: Base-Base interactions energy: -273.367 where: short stacking energy: -134.098 Base-Backbone interact. energy: 1.086 local terms energy: -144.436805 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -393.653009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.653009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.996859 (E_RNA) where: Base-Base interactions energy: -253.860 where: short stacking energy: -107.261 Base-Backbone interact. energy: -0.172 local terms energy: -139.965497 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -392.675106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.675106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.861074 (E_RNA) where: Base-Base interactions energy: -247.005 where: short stacking energy: -108.663 Base-Backbone interact. energy: -0.267 local terms energy: -145.589466 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -347.045525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.045525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.114712 (E_RNA) where: Base-Base interactions energy: -222.132 where: short stacking energy: -111.315 Base-Backbone interact. energy: -0.211 local terms energy: -125.771817 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -21.434 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: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -521.365483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.365483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.703269 (E_RNA) where: Base-Base interactions energy: -331.018 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.457 local terms energy: -190.227749 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -48.148 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: 44 Temperature: 0.950000 Total energy: -504.925078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.925078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.095332 (E_RNA) where: Base-Base interactions energy: -324.567 where: short stacking energy: -164.337 Base-Backbone interact. energy: -1.293 local terms energy: -179.235123 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -508.130590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.130590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.891373 (E_RNA) where: Base-Base interactions energy: -332.531 where: short stacking energy: -162.369 Base-Backbone interact. energy: 0.067 local terms energy: -176.426867 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -451.682878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.682878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.798304 (E_RNA) where: Base-Base interactions energy: -292.059 where: short stacking energy: -145.222 Base-Backbone interact. energy: -0.219 local terms energy: -159.520648 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -443.905223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.905223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.950435 (E_RNA) where: Base-Base interactions energy: -289.958 where: short stacking energy: -133.746 Base-Backbone interact. energy: 0.807 local terms energy: -154.798491 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -40.922 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: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -425.547315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.547315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.851049 (E_RNA) where: Base-Base interactions energy: -272.936 where: short stacking energy: -125.685 Base-Backbone interact. energy: -0.031 local terms energy: -152.883831 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -406.549696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.549696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.172215 (E_RNA) where: Base-Base interactions energy: -251.274 where: short stacking energy: -118.741 Base-Backbone interact. energy: -0.171 local terms energy: -155.727389 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -409.877380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.877380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.262464 (E_RNA) where: Base-Base interactions energy: -263.075 where: short stacking energy: -128.679 Base-Backbone interact. energy: 0.651 local terms energy: -147.839148 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -399.080134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.080134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.723322 (E_RNA) where: Base-Base interactions energy: -257.747 where: short stacking energy: -112.760 Base-Backbone interact. energy: -0.210 local terms energy: -141.766383 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -376.097582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.097582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.004926 (E_RNA) where: Base-Base interactions energy: -246.409 where: short stacking energy: -105.416 Base-Backbone interact. energy: -0.585 local terms energy: -130.011169 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -510.657400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.657400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.948300 (E_RNA) where: Base-Base interactions energy: -347.160 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.117 local terms energy: -163.670742 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -51.576 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: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -511.479724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.479724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.763163 (E_RNA) where: Base-Base interactions energy: -342.439 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.534 local terms energy: -168.789770 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -49.498 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: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -478.966750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.966750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.744752 (E_RNA) where: Base-Base interactions energy: -308.911 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.372 local terms energy: -170.461663 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -464.194505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.194505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.668359 (E_RNA) where: Base-Base interactions energy: -307.540 where: short stacking energy: -146.681 Base-Backbone interact. energy: -0.318 local terms energy: -156.810727 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -425.792239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.792239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.993552 (E_RNA) where: Base-Base interactions energy: -275.272 where: short stacking energy: -127.211 Base-Backbone interact. energy: -0.233 local terms energy: -150.488996 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -439.709779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.709779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.867018 (E_RNA) where: Base-Base interactions energy: -276.181 where: short stacking energy: -135.055 Base-Backbone interact. energy: -0.006 local terms energy: -164.679460 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -42.565 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: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -408.978673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.978673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.071311 (E_RNA) where: Base-Base interactions energy: -258.575 where: short stacking energy: -126.556 Base-Backbone interact. energy: -0.226 local terms energy: -151.271052 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -385.992745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.992745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.749473 (E_RNA) where: Base-Base interactions energy: -264.108 where: short stacking energy: -123.183 Base-Backbone interact. energy: -0.152 local terms energy: -122.489762 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -26.505 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -357.586503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.586503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.801267 (E_RNA) where: Base-Base interactions energy: -233.612 where: short stacking energy: -102.306 Base-Backbone interact. energy: 0.793 local terms energy: -124.982289 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -389.736415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.736415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.627300 (E_RNA) where: Base-Base interactions energy: -243.858 where: short stacking energy: -118.004 Base-Backbone interact. energy: -0.440 local terms energy: -146.328826 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -524.118851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.118851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.137106 (E_RNA) where: Base-Base interactions energy: -339.717 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.182 local terms energy: -185.238209 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -53.029 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: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -516.149872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.149872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.838559 (E_RNA) where: Base-Base interactions energy: -339.172 where: short stacking energy: -173.654 Base-Backbone interact. energy: -0.104 local terms energy: -177.562859 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -49.978 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: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -470.590007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.590007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.503364 (E_RNA) where: Base-Base interactions energy: -301.894 where: short stacking energy: -141.470 Base-Backbone interact. energy: -0.074 local terms energy: -169.535882 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -476.902581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.902581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.424209 (E_RNA) where: Base-Base interactions energy: -298.934 where: short stacking energy: -147.802 Base-Backbone interact. energy: -0.658 local terms energy: -177.832042 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -47.931 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: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -431.771848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.771848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.982710 (E_RNA) where: Base-Base interactions energy: -286.899 where: short stacking energy: -133.509 Base-Backbone interact. energy: -0.387 local terms energy: -144.696682 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -427.083969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.083969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.624161 (E_RNA) where: Base-Base interactions energy: -282.844 where: short stacking energy: -138.409 Base-Backbone interact. energy: -0.068 local terms energy: -144.711871 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -36.410 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: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -417.681143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.681143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.143762 (E_RNA) where: Base-Base interactions energy: -261.336 where: short stacking energy: -120.326 Base-Backbone interact. energy: -0.422 local terms energy: -156.385637 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -399.279259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.279259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.821315 (E_RNA) where: Base-Base interactions energy: -260.757 where: short stacking energy: -127.507 Base-Backbone interact. energy: -1.283 local terms energy: -137.781608 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -36.103 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: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -401.740112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.740112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.950178 (E_RNA) where: Base-Base interactions energy: -264.418 where: short stacking energy: -123.941 Base-Backbone interact. energy: -0.372 local terms energy: -137.160560 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -36.186 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: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -344.157490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.157490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.912658 (E_RNA) where: Base-Base interactions energy: -219.323 where: short stacking energy: -93.841 Base-Backbone interact. energy: -0.169 local terms energy: -125.419984 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -22.836 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: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -533.004299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.004299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.836531 (E_RNA) where: Base-Base interactions energy: -348.864 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.058 local terms energy: -184.914156 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -52.515 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: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -479.987548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.987548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.193192 (E_RNA) where: Base-Base interactions energy: -315.465 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.172 local terms energy: -164.556139 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -457.801279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.801279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.278762 (E_RNA) where: Base-Base interactions energy: -298.054 where: short stacking energy: -145.033 Base-Backbone interact. energy: -0.517 local terms energy: -159.707717 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -39.801 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: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -460.480925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.480925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.856105 (E_RNA) where: Base-Base interactions energy: -293.478 where: short stacking energy: -157.037 Base-Backbone interact. energy: -0.290 local terms energy: -167.088398 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -49.508 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: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -457.720299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.720299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.073177 (E_RNA) where: Base-Base interactions energy: -299.118 where: short stacking energy: -147.696 Base-Backbone interact. energy: -1.035 local terms energy: -157.919838 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -45.195 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: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -460.925254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.925254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.417783 (E_RNA) where: Base-Base interactions energy: -310.702 where: short stacking energy: -149.521 Base-Backbone interact. energy: -0.115 local terms energy: -150.600665 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -409.336927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.336927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.851921 (E_RNA) where: Base-Base interactions energy: -261.009 where: short stacking energy: -116.339 Base-Backbone interact. energy: -0.181 local terms energy: -148.661646 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -32.146 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: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -402.816014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.816014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.922251 (E_RNA) where: Base-Base interactions energy: -263.226 where: short stacking energy: -117.181 Base-Backbone interact. energy: 0.495 local terms energy: -140.190962 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -27.302 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: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -397.036196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.036196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.488944 (E_RNA) where: Base-Base interactions energy: -257.923 where: short stacking energy: -112.738 Base-Backbone interact. energy: -0.303 local terms energy: -139.263498 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -342.204256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.204256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.462793 (E_RNA) where: Base-Base interactions energy: -221.318 where: short stacking energy: -78.763 Base-Backbone interact. energy: -1.009 local terms energy: -120.135831 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -21.352 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: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -523.047840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.047840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.876833 (E_RNA) where: Base-Base interactions energy: -345.898 where: short stacking energy: -176.964 Base-Backbone interact. energy: -0.108 local terms energy: -177.870055 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -53.945 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: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -495.952415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.952415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.070857 (E_RNA) where: Base-Base interactions energy: -323.110 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.171 local terms energy: -172.789294 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -49.970 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: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -458.090405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.090405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.331365 (E_RNA) where: Base-Base interactions energy: -306.318 where: short stacking energy: -135.290 Base-Backbone interact. energy: -0.910 local terms energy: -151.102863 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -456.789923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.789923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.065582 (E_RNA) where: Base-Base interactions energy: -298.978 where: short stacking energy: -134.423 Base-Backbone interact. energy: -0.241 local terms energy: -157.845826 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -39.926 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: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -433.198304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.198304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.725430 (E_RNA) where: Base-Base interactions energy: -288.453 where: short stacking energy: -140.014 Base-Backbone interact. energy: -0.783 local terms energy: -144.488540 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -413.461174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.461174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.597816 (E_RNA) where: Base-Base interactions energy: -268.165 where: short stacking energy: -122.694 Base-Backbone interact. energy: 0.037 local terms energy: -145.470201 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -34.294 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: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -396.537494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.537494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.031231 (E_RNA) where: Base-Base interactions energy: -256.834 where: short stacking energy: -123.294 Base-Backbone interact. energy: -0.099 local terms energy: -140.098996 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -390.013266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.013266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.586440 (E_RNA) where: Base-Base interactions energy: -245.192 where: short stacking energy: -112.926 Base-Backbone interact. energy: -0.308 local terms energy: -145.085831 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -391.418475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.418475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.100167 (E_RNA) where: Base-Base interactions energy: -258.315 where: short stacking energy: -117.600 Base-Backbone interact. energy: -0.571 local terms energy: -133.213974 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -35.598 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: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -338.302795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.302795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.471667 (E_RNA) where: Base-Base interactions energy: -228.330 where: short stacking energy: -92.245 Base-Backbone interact. energy: 1.781 local terms energy: -111.922273 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -16.509 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: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -527.897998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.897998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.001131 (E_RNA) where: Base-Base interactions energy: -351.874 where: short stacking energy: -166.046 Base-Backbone interact. energy: 0.260 local terms energy: -176.387942 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -486.589898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.589898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.865328 (E_RNA) where: Base-Base interactions energy: -322.792 where: short stacking energy: -155.870 Base-Backbone interact. energy: -0.153 local terms energy: -163.920679 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -486.743991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.743991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.969582 (E_RNA) where: Base-Base interactions energy: -318.124 where: short stacking energy: -154.451 Base-Backbone interact. energy: -0.219 local terms energy: -168.626314 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.693 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: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -438.204557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.204557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.697603 (E_RNA) where: Base-Base interactions energy: -288.277 where: short stacking energy: -127.976 Base-Backbone interact. energy: -0.436 local terms energy: -149.984045 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -35.940 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: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -454.674752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.674752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.916898 (E_RNA) where: Base-Base interactions energy: -298.036 where: short stacking energy: -139.198 Base-Backbone interact. energy: -0.041 local terms energy: -156.839706 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -434.412840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.412840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.896079 (E_RNA) where: Base-Base interactions energy: -274.948 where: short stacking energy: -129.501 Base-Backbone interact. energy: -0.484 local terms energy: -159.464317 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -426.774611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.774611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.924358 (E_RNA) where: Base-Base interactions energy: -283.766 where: short stacking energy: -132.041 Base-Backbone interact. energy: -0.323 local terms energy: -142.835308 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -396.748963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.748963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.158827 (E_RNA) where: Base-Base interactions energy: -249.241 where: short stacking energy: -115.955 Base-Backbone interact. energy: -0.493 local terms energy: -147.424804 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -380.224830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.224830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.609083 (E_RNA) where: Base-Base interactions energy: -239.973 where: short stacking energy: -102.504 Base-Backbone interact. energy: 1.373 local terms energy: -142.009289 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -350.247830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.247830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.502162 (E_RNA) where: Base-Base interactions energy: -241.214 where: short stacking energy: -103.745 Base-Backbone interact. energy: -0.994 local terms energy: -108.293680 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -21.723 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: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -522.523518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.523518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.781464 (E_RNA) where: Base-Base interactions energy: -336.849 where: short stacking energy: -173.225 Base-Backbone interact. energy: -0.044 local terms energy: -185.888308 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -52.600 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: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -508.511863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.511863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.538205 (E_RNA) where: Base-Base interactions energy: -333.961 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.028 local terms energy: -174.549656 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -55.915 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: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -496.891737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.891737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.614322 (E_RNA) where: Base-Base interactions energy: -325.405 where: short stacking energy: -160.945 Base-Backbone interact. energy: -0.173 local terms energy: -172.036109 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -474.048148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.048148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.499491 (E_RNA) where: Base-Base interactions energy: -305.740 where: short stacking energy: -145.858 Base-Backbone interact. energy: -0.249 local terms energy: -168.509929 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -39.033 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: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -420.920053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.920053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.620434 (E_RNA) where: Base-Base interactions energy: -272.610 where: short stacking energy: -120.841 Base-Backbone interact. energy: -0.457 local terms energy: -148.552652 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -40.947 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: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -472.816148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.816148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.281325 (E_RNA) where: Base-Base interactions energy: -318.370 where: short stacking energy: -150.140 Base-Backbone interact. energy: -0.194 local terms energy: -154.717401 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -48.538 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: 50 Temperature: 1.200000 Total energy: -414.872270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.872270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.724858 (E_RNA) where: Base-Base interactions energy: -266.385 where: short stacking energy: -123.516 Base-Backbone interact. energy: 1.189 local terms energy: -150.528620 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -396.065814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.065814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.932464 (E_RNA) where: Base-Base interactions energy: -263.732 where: short stacking energy: -119.980 Base-Backbone interact. energy: -0.047 local terms energy: -133.153724 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -32.856 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: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -376.052796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.052796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.406251 (E_RNA) where: Base-Base interactions energy: -265.940 where: short stacking energy: -111.375 Base-Backbone interact. energy: 3.956 local terms energy: -114.422461 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -22.599 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: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -360.272627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.272627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.494350 (E_RNA) where: Base-Base interactions energy: -248.018 where: short stacking energy: -95.637 Base-Backbone interact. energy: 0.661 local terms energy: -113.136865 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -529.251205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.251205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.572969 (E_RNA) where: Base-Base interactions energy: -347.729 where: short stacking energy: -173.066 Base-Backbone interact. energy: 1.622 local terms energy: -183.465791 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -52.400 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: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -508.905867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.905867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.392431 (E_RNA) where: Base-Base interactions energy: -331.441 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.373 local terms energy: -177.578896 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -488.937668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.937668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.769738 (E_RNA) where: Base-Base interactions energy: -332.139 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.221 local terms energy: -157.409599 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -48.999 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: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -453.939657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.939657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.341866 (E_RNA) where: Base-Base interactions energy: -288.060 where: short stacking energy: -136.921 Base-Backbone interact. energy: -0.666 local terms energy: -165.616558 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -452.881090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.881090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.294892 (E_RNA) where: Base-Base interactions energy: -283.466 where: short stacking energy: -136.468 Base-Backbone interact. energy: -0.300 local terms energy: -169.528872 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -402.956135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.956135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.298085 (E_RNA) where: Base-Base interactions energy: -254.364 where: short stacking energy: -117.861 Base-Backbone interact. energy: -0.259 local terms energy: -148.675007 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -453.139957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.139957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.236321 (E_RNA) where: Base-Base interactions energy: -294.665 where: short stacking energy: -126.951 Base-Backbone interact. energy: 0.814 local terms energy: -159.385549 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -43.744 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: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -387.392409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.392409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.925567 (E_RNA) where: Base-Base interactions energy: -249.103 where: short stacking energy: -109.906 Base-Backbone interact. energy: -0.196 local terms energy: -138.627130 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -381.810095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.810095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.437772 (E_RNA) where: Base-Base interactions energy: -254.412 where: short stacking energy: -113.115 Base-Backbone interact. energy: -0.187 local terms energy: -127.838674 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -380.825846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.825846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.201341 (E_RNA) where: Base-Base interactions energy: -248.507 where: short stacking energy: -103.724 Base-Backbone interact. energy: -0.298 local terms energy: -133.396386 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -529.832535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.832535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.214790 (E_RNA) where: Base-Base interactions energy: -352.365 where: short stacking energy: -178.882 Base-Backbone interact. energy: -0.021 local terms energy: -177.829033 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -504.304049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.304049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.621332 (E_RNA) where: Base-Base interactions energy: -330.186 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.466 local terms energy: -173.969857 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -508.100206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.100206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.408052 (E_RNA) where: Base-Base interactions energy: -328.930 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.019 local terms energy: -179.459375 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -52.825 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -443.602943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.602943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.043737 (E_RNA) where: Base-Base interactions energy: -276.922 where: short stacking energy: -136.119 Base-Backbone interact. energy: -0.143 local terms energy: -166.978714 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -425.689457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.689457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.362749 (E_RNA) where: Base-Base interactions energy: -266.752 where: short stacking energy: -130.784 Base-Backbone interact. energy: 1.407 local terms energy: -161.018460 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -41.162 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: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -420.580776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.580776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.974752 (E_RNA) where: Base-Base interactions energy: -268.556 where: short stacking energy: -128.878 Base-Backbone interact. energy: -0.581 local terms energy: -151.838050 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -38.516 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: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -442.921862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.921862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.045554 (E_RNA) where: Base-Base interactions energy: -294.730 where: short stacking energy: -142.511 Base-Backbone interact. energy: -0.231 local terms energy: -148.084757 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -406.757159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.757159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.923763 (E_RNA) where: Base-Base interactions energy: -267.908 where: short stacking energy: -124.367 Base-Backbone interact. energy: -0.295 local terms energy: -138.721538 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -375.538006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.538006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.744235 (E_RNA) where: Base-Base interactions energy: -252.316 where: short stacking energy: -115.438 Base-Backbone interact. energy: 0.136 local terms energy: -123.564117 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -34.723 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: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -376.732001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.732001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.085978 (E_RNA) where: Base-Base interactions energy: -242.850 where: short stacking energy: -101.020 Base-Backbone interact. energy: -0.270 local terms energy: -133.966117 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -30.231 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: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -541.002528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.002528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.964448 (E_RNA) where: Base-Base interactions energy: -352.273 where: short stacking energy: -177.776 Base-Backbone interact. energy: 0.358 local terms energy: -190.049668 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -54.743 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: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -481.643866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.643866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.066377 (E_RNA) where: Base-Base interactions energy: -314.103 where: short stacking energy: -144.360 Base-Backbone interact. energy: -0.101 local terms energy: -167.862723 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -488.150676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.150676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.706889 (E_RNA) where: Base-Base interactions energy: -317.894 where: short stacking energy: -155.718 Base-Backbone interact. energy: -0.098 local terms energy: -170.714161 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -50.313 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: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -457.852884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.852884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.102765 (E_RNA) where: Base-Base interactions energy: -294.757 where: short stacking energy: -146.283 Base-Backbone interact. energy: -0.256 local terms energy: -163.089468 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -441.615114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.615114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.317438 (E_RNA) where: Base-Base interactions energy: -279.705 where: short stacking energy: -138.570 Base-Backbone interact. energy: -0.071 local terms energy: -162.541776 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -421.612170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.612170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.935778 (E_RNA) where: Base-Base interactions energy: -270.058 where: short stacking energy: -127.126 Base-Backbone interact. energy: 0.397 local terms energy: -152.275430 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -397.892072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.892072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.397148 (E_RNA) where: Base-Base interactions energy: -244.073 where: short stacking energy: -102.902 Base-Backbone interact. energy: -0.458 local terms energy: -153.866462 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -403.299015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.299015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.212497 (E_RNA) where: Base-Base interactions energy: -262.956 where: short stacking energy: -112.310 Base-Backbone interact. energy: -0.622 local terms energy: -140.634324 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.913 (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: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -383.018711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.018711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.615971 (E_RNA) where: Base-Base interactions energy: -241.384 where: short stacking energy: -103.212 Base-Backbone interact. energy: -0.317 local terms energy: -141.914604 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -29.027 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: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -370.033163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.033163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.229035 (E_RNA) where: Base-Base interactions energy: -245.291 where: short stacking energy: -104.205 Base-Backbone interact. energy: -0.542 local terms energy: -124.395596 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -26.151 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: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -525.512500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.512500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.167729 (E_RNA) where: Base-Base interactions energy: -332.841 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.783 local terms energy: -192.543590 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -55.543 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: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -478.282714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.282714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.683429 (E_RNA) where: Base-Base interactions energy: -309.254 where: short stacking energy: -147.202 Base-Backbone interact. energy: -0.093 local terms energy: -169.336447 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -490.472426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.472426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.637862 (E_RNA) where: Base-Base interactions energy: -319.505 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.081 local terms energy: -171.052197 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -443.170237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.170237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.604648 (E_RNA) where: Base-Base interactions energy: -275.053 where: short stacking energy: -128.309 Base-Backbone interact. energy: -0.175 local terms energy: -168.376203 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -451.570248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.570248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.137225 (E_RNA) where: Base-Base interactions energy: -296.911 where: short stacking energy: -135.876 Base-Backbone interact. energy: -0.417 local terms energy: -154.809133 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -421.091102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.091102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.656889 (E_RNA) where: Base-Base interactions energy: -268.823 where: short stacking energy: -123.917 Base-Backbone interact. energy: -0.509 local terms energy: -152.325269 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -37.728 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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -408.354417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.354417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.410126 (E_RNA) where: Base-Base interactions energy: -269.749 where: short stacking energy: -125.962 Base-Backbone interact. energy: -0.774 local terms energy: -137.887279 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -404.181759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.181759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.599571 (E_RNA) where: Base-Base interactions energy: -261.398 where: short stacking energy: -124.091 Base-Backbone interact. energy: -0.935 local terms energy: -142.266728 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -379.551302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.551302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.749209 (E_RNA) where: Base-Base interactions energy: -250.882 where: short stacking energy: -116.415 Base-Backbone interact. energy: -0.078 local terms energy: -128.789151 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -30.574 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: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -384.183689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.183689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.852358 (E_RNA) where: Base-Base interactions energy: -244.526 where: short stacking energy: -107.536 Base-Backbone interact. energy: -1.319 local terms energy: -139.007239 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -511.307882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.307882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.418116 (E_RNA) where: Base-Base interactions energy: -339.725 where: short stacking energy: -171.587 Base-Backbone interact. energy: 1.213 local terms energy: -172.906430 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -52.851 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: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -476.091876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.091876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.468049 (E_RNA) where: Base-Base interactions energy: -305.100 where: short stacking energy: -146.208 Base-Backbone interact. energy: -0.086 local terms energy: -171.281645 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -45.342 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: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -473.694806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.694806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.866713 (E_RNA) where: Base-Base interactions energy: -314.173 where: short stacking energy: -144.674 Base-Backbone interact. energy: -0.024 local terms energy: -159.670090 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -464.528491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.528491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.264102 (E_RNA) where: Base-Base interactions energy: -298.190 where: short stacking energy: -137.131 Base-Backbone interact. energy: -0.027 local terms energy: -167.047704 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -40.473 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: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -445.796022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.796022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.085228 (E_RNA) where: Base-Base interactions energy: -285.962 where: short stacking energy: -141.566 Base-Backbone interact. energy: -0.012 local terms energy: -160.111520 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -408.976520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.976520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.272384 (E_RNA) where: Base-Base interactions energy: -269.709 where: short stacking energy: -118.294 Base-Backbone interact. energy: -0.757 local terms energy: -138.806386 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -400.738845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.738845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.401926 (E_RNA) where: Base-Base interactions energy: -253.276 where: short stacking energy: -110.644 Base-Backbone interact. energy: -0.250 local terms energy: -147.875974 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -409.995386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.995386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.118558 (E_RNA) where: Base-Base interactions energy: -264.076 where: short stacking energy: -118.132 Base-Backbone interact. energy: -0.187 local terms energy: -145.855699 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -37.879 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: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -404.574293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.574293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.168998 (E_RNA) where: Base-Base interactions energy: -253.947 where: short stacking energy: -121.757 Base-Backbone interact. energy: 3.858 local terms energy: -155.079903 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -377.904367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.904367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.653368 (E_RNA) where: Base-Base interactions energy: -239.844 where: short stacking energy: -101.749 Base-Backbone interact. energy: -0.158 local terms energy: -138.651610 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -30.709 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: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -512.089087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.089087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.532843 (E_RNA) where: Base-Base interactions energy: -332.463 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.768 local terms energy: -179.301000 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -43.988 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: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -478.262602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.262602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.377898 (E_RNA) where: Base-Base interactions energy: -304.796 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.009 local terms energy: -173.572481 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -457.777554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.777554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.055770 (E_RNA) where: Base-Base interactions energy: -292.013 where: short stacking energy: -141.013 Base-Backbone interact. energy: -0.142 local terms energy: -165.900877 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -41.944 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: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -475.160785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.160785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.780850 (E_RNA) where: Base-Base interactions energy: -306.944 where: short stacking energy: -153.546 Base-Backbone interact. energy: -0.008 local terms energy: -168.829450 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -46.063 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: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -435.719689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.719689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.061090 (E_RNA) where: Base-Base interactions energy: -289.273 where: short stacking energy: -133.320 Base-Backbone interact. energy: -0.049 local terms energy: -146.738566 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -32.022 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -422.370270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.370270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.185150 (E_RNA) where: Base-Base interactions energy: -262.669 where: short stacking energy: -126.049 Base-Backbone interact. energy: -0.019 local terms energy: -160.497653 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -38.514 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: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -417.757462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.757462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.428476 (E_RNA) where: Base-Base interactions energy: -269.278 where: short stacking energy: -129.527 Base-Backbone interact. energy: 1.316 local terms energy: -150.466921 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -36.546 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: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -405.988313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.988313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.392701 (E_RNA) where: Base-Base interactions energy: -265.547 where: short stacking energy: -118.395 Base-Backbone interact. energy: -0.228 local terms energy: -141.617251 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -34.503 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: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -386.945438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.945438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.602295 (E_RNA) where: Base-Base interactions energy: -260.200 where: short stacking energy: -107.115 Base-Backbone interact. energy: -0.062 local terms energy: -127.341211 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -377.930210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.930210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.230208 (E_RNA) where: Base-Base interactions energy: -242.714 where: short stacking energy: -107.888 Base-Backbone interact. energy: 0.383 local terms energy: -135.899088 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -30.413 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: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -523.580976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.580976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.140040 (E_RNA) where: Base-Base interactions energy: -341.082 where: short stacking energy: -173.760 Base-Backbone interact. energy: -0.033 local terms energy: -183.025666 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -50.889 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: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -461.408377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.408377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.658479 (E_RNA) where: Base-Base interactions energy: -290.522 where: short stacking energy: -136.053 Base-Backbone interact. energy: -0.372 local terms energy: -170.764850 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -40.482 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: 57 Temperature: 1.000000 Total energy: -462.652991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.652991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.783798 (E_RNA) where: Base-Base interactions energy: -294.478 where: short stacking energy: -135.843 Base-Backbone interact. energy: -0.159 local terms energy: -168.146748 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -435.119579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.119579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.683220 (E_RNA) where: Base-Base interactions energy: -278.834 where: short stacking energy: -132.495 Base-Backbone interact. energy: 0.075 local terms energy: -156.924657 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -454.928049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.928049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.385591 (E_RNA) where: Base-Base interactions energy: -285.285 where: short stacking energy: -142.968 Base-Backbone interact. energy: -0.576 local terms energy: -169.524425 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -417.822415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.822415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.346156 (E_RNA) where: Base-Base interactions energy: -278.582 where: short stacking energy: -127.977 Base-Backbone interact. energy: -0.433 local terms energy: -139.331597 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -31.320 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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -407.543342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.543342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.107444 (E_RNA) where: Base-Base interactions energy: -261.074 where: short stacking energy: -126.374 Base-Backbone interact. energy: -0.239 local terms energy: -146.793862 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -375.662677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.662677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.836179 (E_RNA) where: Base-Base interactions energy: -254.031 where: short stacking energy: -111.160 Base-Backbone interact. energy: -0.171 local terms energy: -121.634336 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -363.443013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.443013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.238125 (E_RNA) where: Base-Base interactions energy: -242.940 where: short stacking energy: -104.532 Base-Backbone interact. energy: 0.892 local terms energy: -122.189968 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -30.073 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: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -357.095032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.095032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.315636 (E_RNA) where: Base-Base interactions energy: -239.384 where: short stacking energy: -105.907 Base-Backbone interact. energy: -0.856 local terms energy: -117.075126 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -22.031 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: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -526.327770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.327770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.635940 (E_RNA) where: Base-Base interactions energy: -347.673 where: short stacking energy: -172.673 Base-Backbone interact. energy: 0.746 local terms energy: -179.709256 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -448.485735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.485735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.631552 (E_RNA) where: Base-Base interactions energy: -280.979 where: short stacking energy: -127.322 Base-Backbone interact. energy: -0.296 local terms energy: -167.356099 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -465.078872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.078872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.294290 (E_RNA) where: Base-Base interactions energy: -307.386 where: short stacking energy: -148.633 Base-Backbone interact. energy: -0.112 local terms energy: -157.795824 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -441.454229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.454229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.672123 (E_RNA) where: Base-Base interactions energy: -289.346 where: short stacking energy: -123.624 Base-Backbone interact. energy: -0.216 local terms energy: -152.109773 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -460.455680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.455680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.664743 (E_RNA) where: Base-Base interactions energy: -299.349 where: short stacking energy: -139.760 Base-Backbone interact. energy: 0.095 local terms energy: -161.410894 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -38.812 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: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -401.630857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.630857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.276605 (E_RNA) where: Base-Base interactions energy: -266.718 where: short stacking energy: -119.699 Base-Backbone interact. energy: 0.700 local terms energy: -136.258272 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -28.256 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -389.832612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.832612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.433755 (E_RNA) where: Base-Base interactions energy: -243.571 where: short stacking energy: -111.712 Base-Backbone interact. energy: -0.120 local terms energy: -146.742477 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -31.095 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: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -384.400733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.400733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.953017 (E_RNA) where: Base-Base interactions energy: -246.223 where: short stacking energy: -102.188 Base-Backbone interact. energy: 0.954 local terms energy: -139.683990 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -28.763 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: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -384.404606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.404606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.590061 (E_RNA) where: Base-Base interactions energy: -244.873 where: short stacking energy: -112.303 Base-Backbone interact. energy: -0.115 local terms energy: -139.601448 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -35.493 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: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -359.506858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.506858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.568978 (E_RNA) where: Base-Base interactions energy: -242.178 where: short stacking energy: -111.736 Base-Backbone interact. energy: -0.279 local terms energy: -117.111459 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -509.021067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.021067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.574745 (E_RNA) where: Base-Base interactions energy: -334.498 where: short stacking energy: -151.800 Base-Backbone interact. energy: -0.221 local terms energy: -174.855609 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -45.042 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: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -478.333888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.333888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.659614 (E_RNA) where: Base-Base interactions energy: -296.909 where: short stacking energy: -148.662 Base-Backbone interact. energy: -0.135 local terms energy: -181.616294 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -45.245 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: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -455.732302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.732302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.145199 (E_RNA) where: Base-Base interactions energy: -302.460 where: short stacking energy: -137.030 Base-Backbone interact. energy: -0.462 local terms energy: -153.223536 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -480.229024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.229024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.758404 (E_RNA) where: Base-Base interactions energy: -313.772 where: short stacking energy: -154.670 Base-Backbone interact. energy: 0.917 local terms energy: -167.903429 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -48.652 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: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -432.888871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.888871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.109049 (E_RNA) where: Base-Base interactions energy: -282.235 where: short stacking energy: -136.650 Base-Backbone interact. energy: -0.556 local terms energy: -150.318344 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -414.181163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.181163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.328722 (E_RNA) where: Base-Base interactions energy: -272.323 where: short stacking energy: -122.549 Base-Backbone interact. energy: -0.135 local terms energy: -141.870682 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -33.658 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: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -383.111536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.111536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.802760 (E_RNA) where: Base-Base interactions energy: -248.186 where: short stacking energy: -111.005 Base-Backbone interact. energy: 0.743 local terms energy: -136.359118 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -29.761 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: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -393.544344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.544344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.830886 (E_RNA) where: Base-Base interactions energy: -250.195 where: short stacking energy: -113.695 Base-Backbone interact. energy: -0.045 local terms energy: -143.590397 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -360.810521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.810521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.314542 (E_RNA) where: Base-Base interactions energy: -239.953 where: short stacking energy: -100.881 Base-Backbone interact. energy: 0.999 local terms energy: -122.360638 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -27.447 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: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -372.136317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.136317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.896395 (E_RNA) where: Base-Base interactions energy: -241.152 where: short stacking energy: -110.390 Base-Backbone interact. energy: 2.881 local terms energy: -134.625335 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -524.124835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.124835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.842061 (E_RNA) where: Base-Base interactions energy: -340.652 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.011 local terms energy: -184.179254 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -50.984 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: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -476.789266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.789266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.090897 (E_RNA) where: Base-Base interactions energy: -306.825 where: short stacking energy: -150.418 Base-Backbone interact. energy: -0.191 local terms energy: -170.074483 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -43.654 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: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -484.687932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.687932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.778187 (E_RNA) where: Base-Base interactions energy: -316.266 where: short stacking energy: -156.693 Base-Backbone interact. energy: -0.107 local terms energy: -168.404868 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -51.619 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: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -440.176822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.176822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.864446 (E_RNA) where: Base-Base interactions energy: -291.434 where: short stacking energy: -146.548 Base-Backbone interact. energy: -0.255 local terms energy: -149.175239 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -38.323 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: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -435.727573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.727573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.363456 (E_RNA) where: Base-Base interactions energy: -290.956 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.010 local terms energy: -145.397476 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -401.012904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.012904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.451745 (E_RNA) where: Base-Base interactions energy: -261.776 where: short stacking energy: -122.174 Base-Backbone interact. energy: 0.316 local terms energy: -140.991749 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -393.201002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.201002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.303305 (E_RNA) where: Base-Base interactions energy: -262.617 where: short stacking energy: -115.916 Base-Backbone interact. energy: -0.118 local terms energy: -130.568185 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -27.977 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: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -364.123441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.123441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.389312 (E_RNA) where: Base-Base interactions energy: -229.695 where: short stacking energy: -94.300 Base-Backbone interact. energy: -0.798 local terms energy: -133.896096 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -22.447 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: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -393.930140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.930140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.450725 (E_RNA) where: Base-Base interactions energy: -254.771 where: short stacking energy: -114.728 Base-Backbone interact. energy: 1.140 local terms energy: -140.820536 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -33.241 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: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -354.575771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.575771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.338742 (E_RNA) where: Base-Base interactions energy: -231.595 where: short stacking energy: -94.661 Base-Backbone interact. energy: -0.267 local terms energy: -123.476590 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -24.884 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: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -511.778518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.778518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.031148 (E_RNA) where: Base-Base interactions energy: -333.744 where: short stacking energy: -164.393 Base-Backbone interact. energy: 0.234 local terms energy: -178.520821 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -496.877254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.877254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.914924 (E_RNA) where: Base-Base interactions energy: -328.397 where: short stacking energy: -145.167 Base-Backbone interact. energy: -0.426 local terms energy: -168.091956 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -470.975285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.975285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.594891 (E_RNA) where: Base-Base interactions energy: -295.725 where: short stacking energy: -147.983 Base-Backbone interact. energy: -1.246 local terms energy: -174.623360 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -41.509 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: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -442.290704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.290704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.400753 (E_RNA) where: Base-Base interactions energy: -284.403 where: short stacking energy: -137.123 Base-Backbone interact. energy: -0.482 local terms energy: -157.515997 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -441.132580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.132580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.823231 (E_RNA) where: Base-Base interactions energy: -286.022 where: short stacking energy: -130.922 Base-Backbone interact. energy: -0.254 local terms energy: -155.547366 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -38.696 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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -440.150215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.150215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.000051 (E_RNA) where: Base-Base interactions energy: -287.421 where: short stacking energy: -129.114 Base-Backbone interact. energy: -0.134 local terms energy: -153.445851 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -43.642 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: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -409.904104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.904104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.606305 (E_RNA) where: Base-Base interactions energy: -265.371 where: short stacking energy: -117.687 Base-Backbone interact. energy: 0.794 local terms energy: -146.029270 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -381.051107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.051107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.457405 (E_RNA) where: Base-Base interactions energy: -245.445 where: short stacking energy: -110.206 Base-Backbone interact. energy: -0.432 local terms energy: -135.580684 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -28.563 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: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -403.345631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.345631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.453372 (E_RNA) where: Base-Base interactions energy: -265.939 where: short stacking energy: -121.303 Base-Backbone interact. energy: -0.440 local terms energy: -137.075232 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -37.215 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: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -393.099210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.099210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.614389 (E_RNA) where: Base-Base interactions energy: -242.828 where: short stacking energy: -110.090 Base-Backbone interact. energy: -0.014 local terms energy: -150.772573 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -515.212716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.212716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.279355 (E_RNA) where: Base-Base interactions energy: -343.194 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.756 local terms energy: -171.329602 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -490.821340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.821340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.061222 (E_RNA) where: Base-Base interactions energy: -324.984 where: short stacking energy: -155.688 Base-Backbone interact. energy: -0.193 local terms energy: -165.883803 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -44.716 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: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -457.094653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.094653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.253552 (E_RNA) where: Base-Base interactions energy: -279.096 where: short stacking energy: -135.395 Base-Backbone interact. energy: -0.519 local terms energy: -177.638490 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -43.438 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: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -452.318548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.318548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.992634 (E_RNA) where: Base-Base interactions energy: -290.422 where: short stacking energy: -141.862 Base-Backbone interact. energy: -0.186 local terms energy: -162.384691 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -38.673 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: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -428.571004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.571004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.594925 (E_RNA) where: Base-Base interactions energy: -281.629 where: short stacking energy: -128.452 Base-Backbone interact. energy: -0.271 local terms energy: -147.695603 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -35.572 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: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -446.409573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.409573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.889875 (E_RNA) where: Base-Base interactions energy: -300.818 where: short stacking energy: -143.787 Base-Backbone interact. energy: 0.627 local terms energy: -146.698623 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -419.867171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.867171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.100500 (E_RNA) where: Base-Base interactions energy: -269.192 where: short stacking energy: -136.399 Base-Backbone interact. energy: -0.128 local terms energy: -150.780466 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -409.799386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.799386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.415888 (E_RNA) where: Base-Base interactions energy: -264.916 where: short stacking energy: -120.226 Base-Backbone interact. energy: -0.006 local terms energy: -145.493554 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -33.990 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: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -391.154895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.154895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.483307 (E_RNA) where: Base-Base interactions energy: -249.579 where: short stacking energy: -110.124 Base-Backbone interact. energy: -0.094 local terms energy: -141.809769 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -366.135418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.135418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.030391 (E_RNA) where: Base-Base interactions energy: -242.951 where: short stacking energy: -105.855 Base-Backbone interact. energy: -0.270 local terms energy: -123.808916 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -512.479627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.479627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.067047 (E_RNA) where: Base-Base interactions energy: -335.610 where: short stacking energy: -170.863 Base-Backbone interact. energy: -0.948 local terms energy: -176.508151 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -54.363 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -483.548446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.548446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.807146 (E_RNA) where: Base-Base interactions energy: -315.518 where: short stacking energy: -156.659 Base-Backbone interact. energy: -0.052 local terms energy: -168.236844 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -45.264 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: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -453.595725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.595725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.812739 (E_RNA) where: Base-Base interactions energy: -298.730 where: short stacking energy: -144.023 Base-Backbone interact. energy: -0.289 local terms energy: -154.793215 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -35.173 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: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -456.849431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.849431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.911052 (E_RNA) where: Base-Base interactions energy: -306.958 where: short stacking energy: -144.971 Base-Backbone interact. energy: 1.953 local terms energy: -151.906368 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -428.325822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.325822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.425390 (E_RNA) where: Base-Base interactions energy: -270.198 where: short stacking energy: -123.973 Base-Backbone interact. energy: -0.350 local terms energy: -158.876615 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -36.636 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: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -408.990251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.990251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.230309 (E_RNA) where: Base-Base interactions energy: -264.096 where: short stacking energy: -123.582 Base-Backbone interact. energy: -0.617 local terms energy: -145.516713 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -425.448740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.448740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.672968 (E_RNA) where: Base-Base interactions energy: -275.794 where: short stacking energy: -137.806 Base-Backbone interact. energy: -0.270 local terms energy: -149.608744 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -424.200868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.200868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.610929 (E_RNA) where: Base-Base interactions energy: -268.872 where: short stacking energy: -118.921 Base-Backbone interact. energy: -0.342 local terms energy: -155.396985 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -400.238640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.238640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.519456 (E_RNA) where: Base-Base interactions energy: -263.823 where: short stacking energy: -123.100 Base-Backbone interact. energy: -0.657 local terms energy: -136.038705 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -36.491 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: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -370.013275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.013275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.533022 (E_RNA) where: Base-Base interactions energy: -235.032 where: short stacking energy: -98.753 Base-Backbone interact. energy: -0.131 local terms energy: -135.370799 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -25.926 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: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -499.858239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.858239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.312225 (E_RNA) where: Base-Base interactions energy: -324.360 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.563 local terms energy: -175.388693 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -43.692 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: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -504.330471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.330471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.335204 (E_RNA) where: Base-Base interactions energy: -331.062 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.002 local terms energy: -174.270550 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -49.501 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: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -446.618294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.618294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.793783 (E_RNA) where: Base-Base interactions energy: -280.131 where: short stacking energy: -129.842 Base-Backbone interact. energy: -0.308 local terms energy: -166.354888 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -35.799 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: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -445.144269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.144269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.233570 (E_RNA) where: Base-Base interactions energy: -283.982 where: short stacking energy: -135.294 Base-Backbone interact. energy: -0.236 local terms energy: -161.015836 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -435.015427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.015427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.131372 (E_RNA) where: Base-Base interactions energy: -272.434 where: short stacking energy: -129.940 Base-Backbone interact. energy: -0.505 local terms energy: -162.192710 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -40.698 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: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -433.544826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.544826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.822818 (E_RNA) where: Base-Base interactions energy: -278.611 where: short stacking energy: -135.740 Base-Backbone interact. energy: -0.436 local terms energy: -154.776036 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -440.297734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.297734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.594683 (E_RNA) where: Base-Base interactions energy: -291.262 where: short stacking energy: -134.645 Base-Backbone interact. energy: 0.669 local terms energy: -150.001288 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -410.839379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.839379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.093857 (E_RNA) where: Base-Base interactions energy: -263.024 where: short stacking energy: -128.694 Base-Backbone interact. energy: -0.118 local terms energy: -147.951744 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -384.716185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.716185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.974557 (E_RNA) where: Base-Base interactions energy: -237.850 where: short stacking energy: -98.144 Base-Backbone interact. energy: -0.551 local terms energy: -146.573582 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -29.754 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: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -379.570047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.570047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.321733 (E_RNA) where: Base-Base interactions energy: -246.807 where: short stacking energy: -107.133 Base-Backbone interact. energy: -0.072 local terms energy: -133.443347 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -29.143 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: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -500.841720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.841720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.403158 (E_RNA) where: Base-Base interactions energy: -322.396 where: short stacking energy: -141.597 Base-Backbone interact. energy: -0.295 local terms energy: -178.712267 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -46.907 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: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -489.703858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.703858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.130327 (E_RNA) where: Base-Base interactions energy: -311.284 where: short stacking energy: -152.292 Base-Backbone interact. energy: -0.257 local terms energy: -178.589028 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -46.571 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: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -453.024752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.024752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.588829 (E_RNA) where: Base-Base interactions energy: -286.797 where: short stacking energy: -134.840 Base-Backbone interact. energy: -0.328 local terms energy: -166.464463 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -454.204118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.204118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.116429 (E_RNA) where: Base-Base interactions energy: -282.350 where: short stacking energy: -133.402 Base-Backbone interact. energy: -0.288 local terms energy: -172.479218 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -44.720 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: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -442.678953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.678953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.586377 (E_RNA) where: Base-Base interactions energy: -293.036 where: short stacking energy: -139.594 Base-Backbone interact. energy: -0.100 local terms energy: -150.449880 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -435.710811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.710811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.119945 (E_RNA) where: Base-Base interactions energy: -286.700 where: short stacking energy: -138.729 Base-Backbone interact. energy: 0.029 local terms energy: -149.448661 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -418.705698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.705698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.202641 (E_RNA) where: Base-Base interactions energy: -269.983 where: short stacking energy: -123.422 Base-Backbone interact. energy: 0.225 local terms energy: -149.444573 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -391.889971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.889971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.250146 (E_RNA) where: Base-Base interactions energy: -261.780 where: short stacking energy: -104.742 Base-Backbone interact. energy: -0.404 local terms energy: -130.065611 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -397.970424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.970424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.761852 (E_RNA) where: Base-Base interactions energy: -255.295 where: short stacking energy: -120.339 Base-Backbone interact. energy: -0.193 local terms energy: -143.273714 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -344.279574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.279574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.253498 (E_RNA) where: Base-Base interactions energy: -221.333 where: short stacking energy: -98.731 Base-Backbone interact. energy: -0.343 local terms energy: -123.577061 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -17.754 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: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -535.992516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.992516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.540291 (E_RNA) where: Base-Base interactions energy: -349.676 where: short stacking energy: -166.142 Base-Backbone interact. energy: -0.019 local terms energy: -186.844984 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -49.244 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: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -487.664913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.664913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.931293 (E_RNA) where: Base-Base interactions energy: -322.414 where: short stacking energy: -146.341 Base-Backbone interact. energy: 0.441 local terms energy: -165.957734 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -461.247069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.247069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.679400 (E_RNA) where: Base-Base interactions energy: -298.673 where: short stacking energy: -146.438 Base-Backbone interact. energy: 0.311 local terms energy: -163.317058 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -38.425 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: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -450.230994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.230994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.764114 (E_RNA) where: Base-Base interactions energy: -289.283 where: short stacking energy: -134.556 Base-Backbone interact. energy: 0.608 local terms energy: -162.089446 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -41.654 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: 66 Temperature: 1.100000 Total energy: -465.515175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.515175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.152308 (E_RNA) where: Base-Base interactions energy: -317.134 where: short stacking energy: -137.574 Base-Backbone interact. energy: -0.010 local terms energy: -149.008591 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -437.003537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.003537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.576980 (E_RNA) where: Base-Base interactions energy: -283.434 where: short stacking energy: -129.252 Base-Backbone interact. energy: -0.367 local terms energy: -153.775758 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -32.258 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: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -408.759003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.759003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.761422 (E_RNA) where: Base-Base interactions energy: -259.601 where: short stacking energy: -121.421 Base-Backbone interact. energy: -0.450 local terms energy: -148.710703 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -393.377118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.377118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.225250 (E_RNA) where: Base-Base interactions energy: -255.593 where: short stacking energy: -116.010 Base-Backbone interact. energy: -1.035 local terms energy: -137.597096 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -31.807 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: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -372.734115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.734115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.847194 (E_RNA) where: Base-Base interactions energy: -249.869 where: short stacking energy: -96.101 Base-Backbone interact. energy: -1.673 local terms energy: -121.305512 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -22.778 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: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -373.733637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.733637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.478879 (E_RNA) where: Base-Base interactions energy: -247.341 where: short stacking energy: -108.080 Base-Backbone interact. energy: 0.265 local terms energy: -127.403157 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -28.434 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: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -530.495128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.495128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.759341 (E_RNA) where: Base-Base interactions energy: -340.962 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.055 local terms energy: -189.742641 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -53.014 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: 67 Temperature: 0.950000 Total energy: -494.450897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.450897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.898727 (E_RNA) where: Base-Base interactions energy: -312.454 where: short stacking energy: -140.985 Base-Backbone interact. energy: -0.437 local terms energy: -182.007784 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -49.421 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: 67 Temperature: 1.000000 Total energy: -443.859580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.859580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.996860 (E_RNA) where: Base-Base interactions energy: -280.918 where: short stacking energy: -131.489 Base-Backbone interact. energy: -0.023 local terms energy: -163.055995 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -458.027307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.027307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.071160 (E_RNA) where: Base-Base interactions energy: -292.566 where: short stacking energy: -136.537 Base-Backbone interact. energy: -0.202 local terms energy: -165.302357 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -39.502 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: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -457.318516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.318516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.248084 (E_RNA) where: Base-Base interactions energy: -299.503 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.030 local terms energy: -158.714988 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -44.181 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: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -408.030351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.030351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.351528 (E_RNA) where: Base-Base interactions energy: -285.618 where: short stacking energy: -129.766 Base-Backbone interact. energy: -0.295 local terms energy: -122.438796 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -403.615126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.615126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.241869 (E_RNA) where: Base-Base interactions energy: -256.908 where: short stacking energy: -113.423 Base-Backbone interact. energy: -0.745 local terms energy: -146.588624 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -37.505 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: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -387.270168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.270168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.694803 (E_RNA) where: Base-Base interactions energy: -253.587 where: short stacking energy: -121.237 Base-Backbone interact. energy: 2.478 local terms energy: -136.585985 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -388.531792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.531792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.208976 (E_RNA) where: Base-Base interactions energy: -249.284 where: short stacking energy: -111.323 Base-Backbone interact. energy: 1.516 local terms energy: -141.440707 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -27.840 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: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -381.559152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.559152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.948162 (E_RNA) where: Base-Base interactions energy: -264.320 where: short stacking energy: -113.276 Base-Backbone interact. energy: -0.806 local terms energy: -116.822118 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -26.237 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: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -519.496232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.496232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.243702 (E_RNA) where: Base-Base interactions energy: -339.816 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.179 local terms energy: -180.248903 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -54.581 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: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -505.186035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.186035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.430443 (E_RNA) where: Base-Base interactions energy: -333.179 where: short stacking energy: -152.214 Base-Backbone interact. energy: -0.588 local terms energy: -171.663537 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -450.803493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.803493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.144285 (E_RNA) where: Base-Base interactions energy: -284.157 where: short stacking energy: -141.914 Base-Backbone interact. energy: -0.397 local terms energy: -166.590483 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -437.084937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.084937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.289230 (E_RNA) where: Base-Base interactions energy: -282.892 where: short stacking energy: -133.917 Base-Backbone interact. energy: -0.138 local terms energy: -154.259232 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -442.450873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.450873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.659984 (E_RNA) where: Base-Base interactions energy: -294.270 where: short stacking energy: -136.708 Base-Backbone interact. energy: -0.227 local terms energy: -148.162193 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -42.885 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: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -427.768668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.768668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.941457 (E_RNA) where: Base-Base interactions energy: -290.587 where: short stacking energy: -142.280 Base-Backbone interact. energy: -0.318 local terms energy: -137.036546 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -419.301526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.301526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.587714 (E_RNA) where: Base-Base interactions energy: -265.593 where: short stacking energy: -128.991 Base-Backbone interact. energy: -0.133 local terms energy: -153.861625 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -382.134502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.134502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.222474 (E_RNA) where: Base-Base interactions energy: -256.111 where: short stacking energy: -109.565 Base-Backbone interact. energy: -0.564 local terms energy: -125.547771 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -23.835 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: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -385.654909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.654909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.859032 (E_RNA) where: Base-Base interactions energy: -250.706 where: short stacking energy: -112.225 Base-Backbone interact. energy: -0.156 local terms energy: -134.997596 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -27.873 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: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -355.725083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.725083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.398310 (E_RNA) where: Base-Base interactions energy: -234.475 where: short stacking energy: -96.791 Base-Backbone interact. energy: 0.204 local terms energy: -122.128094 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -26.801 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: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -522.744676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.744676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.799781 (E_RNA) where: Base-Base interactions energy: -331.807 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.618 local terms energy: -190.374055 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -507.725091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.725091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.996895 (E_RNA) where: Base-Base interactions energy: -326.165 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.034 local terms energy: -181.798238 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -460.659431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.659431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.406608 (E_RNA) where: Base-Base interactions energy: -299.253 where: short stacking energy: -143.627 Base-Backbone interact. energy: -0.250 local terms energy: -161.904090 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -41.617 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: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -435.012769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.012769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.404226 (E_RNA) where: Base-Base interactions energy: -282.247 where: short stacking energy: -128.084 Base-Backbone interact. energy: -0.163 local terms energy: -152.994270 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -31.897 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: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -457.588995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.588995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.756784 (E_RNA) where: Base-Base interactions energy: -300.703 where: short stacking energy: -140.722 Base-Backbone interact. energy: -0.129 local terms energy: -156.924910 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -41.810 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -426.044200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.044200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.813909 (E_RNA) where: Base-Base interactions energy: -278.902 where: short stacking energy: -128.455 Base-Backbone interact. energy: -0.212 local terms energy: -147.699355 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -37.841 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: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -419.021166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.021166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.383269 (E_RNA) where: Base-Base interactions energy: -267.682 where: short stacking energy: -125.130 Base-Backbone interact. energy: -0.954 local terms energy: -150.747370 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -377.778612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.778612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.890260 (E_RNA) where: Base-Base interactions energy: -235.345 where: short stacking energy: -101.473 Base-Backbone interact. energy: -0.118 local terms energy: -142.427710 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -347.201335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.201335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.025994 (E_RNA) where: Base-Base interactions energy: -231.005 where: short stacking energy: -114.476 Base-Backbone interact. energy: -0.282 local terms energy: -116.738759 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -334.815852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.815852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.525594 (E_RNA) where: Base-Base interactions energy: -215.437 where: short stacking energy: -93.467 Base-Backbone interact. energy: 3.210 local terms energy: -123.299303 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -20.781 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: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -521.433469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.433469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.938606 (E_RNA) where: Base-Base interactions energy: -338.179 where: short stacking energy: -159.488 Base-Backbone interact. energy: -0.366 local terms energy: -183.392888 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -47.647 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: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -490.421068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.421068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.600496 (E_RNA) where: Base-Base interactions energy: -315.360 where: short stacking energy: -150.864 Base-Backbone interact. energy: 0.177 local terms energy: -175.416713 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -48.049 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: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -472.950830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.950830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.055464 (E_RNA) where: Base-Base interactions energy: -297.088 where: short stacking energy: -149.558 Base-Backbone interact. energy: -0.173 local terms energy: -175.794837 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -474.751804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.751804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.985596 (E_RNA) where: Base-Base interactions energy: -304.870 where: short stacking energy: -149.533 Base-Backbone interact. energy: 0.049 local terms energy: -170.165148 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -450.621381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.621381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.979247 (E_RNA) where: Base-Base interactions energy: -296.517 where: short stacking energy: -145.691 Base-Backbone interact. energy: -0.149 local terms energy: -154.313233 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -42.230 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: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -444.945074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.945074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.148776 (E_RNA) where: Base-Base interactions energy: -290.504 where: short stacking energy: -126.630 Base-Backbone interact. energy: -0.921 local terms energy: -153.724248 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -43.688 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: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -406.800044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.800044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.454587 (E_RNA) where: Base-Base interactions energy: -266.966 where: short stacking energy: -132.235 Base-Backbone interact. energy: -0.259 local terms energy: -140.229327 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -37.758 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: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -391.554123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.554123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.747636 (E_RNA) where: Base-Base interactions energy: -252.384 where: short stacking energy: -109.957 Base-Backbone interact. energy: -0.136 local terms energy: -139.227394 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -345.563838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.563838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.320944 (E_RNA) where: Base-Base interactions energy: -219.439 where: short stacking energy: -102.932 Base-Backbone interact. energy: -0.344 local terms energy: -126.537865 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -352.444781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.444781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.684932 (E_RNA) where: Base-Base interactions energy: -230.415 where: short stacking energy: -101.536 Base-Backbone interact. energy: -0.285 local terms energy: -121.985287 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -23.144 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: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -510.143978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.143978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.778349 (E_RNA) where: Base-Base interactions energy: -332.673 where: short stacking energy: -161.702 Base-Backbone interact. energy: 0.936 local terms energy: -179.042063 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -44.426 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: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -497.155733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.155733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.087663 (E_RNA) where: Base-Base interactions energy: -333.784 where: short stacking energy: -145.097 Base-Backbone interact. energy: -0.244 local terms energy: -164.059861 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -450.189591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.189591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.551767 (E_RNA) where: Base-Base interactions energy: -297.527 where: short stacking energy: -145.432 Base-Backbone interact. energy: 0.436 local terms energy: -153.460660 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -469.583227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.583227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.913898 (E_RNA) where: Base-Base interactions energy: -305.130 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.191 local terms energy: -164.593022 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -453.011939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.011939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.324852 (E_RNA) where: Base-Base interactions energy: -292.347 where: short stacking energy: -142.262 Base-Backbone interact. energy: 0.125 local terms energy: -161.102502 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -38.989 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: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -437.174054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.174054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.831317 (E_RNA) where: Base-Base interactions energy: -293.754 where: short stacking energy: -126.796 Base-Backbone interact. energy: -1.320 local terms energy: -142.757144 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -28.134 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: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -404.373521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.373521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.900211 (E_RNA) where: Base-Base interactions energy: -255.015 where: short stacking energy: -115.006 Base-Backbone interact. energy: -1.222 local terms energy: -148.662849 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -25.566 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: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -396.787806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.787806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.347270 (E_RNA) where: Base-Base interactions energy: -252.039 where: short stacking energy: -105.239 Base-Backbone interact. energy: -0.524 local terms energy: -144.783597 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -29.292 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -352.997866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.997866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.159042 (E_RNA) where: Base-Base interactions energy: -241.004 where: short stacking energy: -97.457 Base-Backbone interact. energy: 0.799 local terms energy: -112.954012 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -17.543 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: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -385.482985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.482985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.022788 (E_RNA) where: Base-Base interactions energy: -252.051 where: short stacking energy: -113.063 Base-Backbone interact. energy: -0.347 local terms energy: -133.624986 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -30.314 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: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -507.797257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.797257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.030163 (E_RNA) where: Base-Base interactions energy: -334.297 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.109 local terms energy: -173.623354 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -502.730966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.730966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.960190 (E_RNA) where: Base-Base interactions energy: -334.034 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.319 local terms energy: -168.606318 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -500.973137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.973137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.926322 (E_RNA) where: Base-Base interactions energy: -337.838 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.109 local terms energy: -163.980035 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -49.267 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: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -454.180868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.180868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.549203 (E_RNA) where: Base-Base interactions energy: -294.505 where: short stacking energy: -141.215 Base-Backbone interact. energy: -0.029 local terms energy: -160.015226 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -43.928 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: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -431.303310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.303310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.043635 (E_RNA) where: Base-Base interactions energy: -286.099 where: short stacking energy: -136.753 Base-Backbone interact. energy: -0.371 local terms energy: -145.573211 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -41.176 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: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -458.564625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.564625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.025833 (E_RNA) where: Base-Base interactions energy: -298.766 where: short stacking energy: -144.446 Base-Backbone interact. energy: -0.040 local terms energy: -160.219984 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -393.012206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.012206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.872157 (E_RNA) where: Base-Base interactions energy: -252.944 where: short stacking energy: -105.026 Base-Backbone interact. energy: -0.318 local terms energy: -140.610220 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -390.160545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.160545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.127170 (E_RNA) where: Base-Base interactions energy: -257.906 where: short stacking energy: -114.352 Base-Backbone interact. energy: -0.274 local terms energy: -132.947386 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -390.155225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.155225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.447036 (E_RNA) where: Base-Base interactions energy: -244.699 where: short stacking energy: -111.640 Base-Backbone interact. energy: 0.505 local terms energy: -146.252460 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -344.708691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.708691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.825904 (E_RNA) where: Base-Base interactions energy: -213.039 where: short stacking energy: -93.350 Base-Backbone interact. energy: -0.054 local terms energy: -131.732523 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -29.564 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: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -520.976033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.976033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.790552 (E_RNA) where: Base-Base interactions energy: -342.740 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.052 local terms energy: -178.998074 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -50.640 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: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -502.841906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.841906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.009211 (E_RNA) where: Base-Base interactions energy: -336.946 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.578 local terms energy: -165.485685 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -496.484320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.484320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.707931 (E_RNA) where: Base-Base interactions energy: -321.307 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.140 local terms energy: -175.260941 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -470.320445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.320445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.612030 (E_RNA) where: Base-Base interactions energy: -312.382 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.336 local terms energy: -157.894581 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -44.101 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: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -448.196147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.196147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.501492 (E_RNA) where: Base-Base interactions energy: -281.859 where: short stacking energy: -136.728 Base-Backbone interact. energy: -0.101 local terms energy: -166.540945 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -46.151 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: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -448.206151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.206151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.630953 (E_RNA) where: Base-Base interactions energy: -291.784 where: short stacking energy: -138.705 Base-Backbone interact. energy: -0.235 local terms energy: -156.612048 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -43.177 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: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -393.527023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.527023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.295454 (E_RNA) where: Base-Base interactions energy: -248.759 where: short stacking energy: -109.557 Base-Backbone interact. energy: -0.731 local terms energy: -144.805160 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -35.286 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: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -383.501758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.501758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.834941 (E_RNA) where: Base-Base interactions energy: -251.159 where: short stacking energy: -113.810 Base-Backbone interact. energy: -0.723 local terms energy: -131.952573 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -31.777 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: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -357.555103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.555103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.033266 (E_RNA) where: Base-Base interactions energy: -240.586 where: short stacking energy: -109.441 Base-Backbone interact. energy: -0.337 local terms energy: -117.110694 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -379.171769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.171769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.305272 (E_RNA) where: Base-Base interactions energy: -235.355 where: short stacking energy: -101.268 Base-Backbone interact. energy: -0.639 local terms energy: -143.312090 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -29.436 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: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -521.428055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.428055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.146830 (E_RNA) where: Base-Base interactions energy: -345.271 where: short stacking energy: -159.951 Base-Backbone interact. energy: 1.023 local terms energy: -177.898733 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -49.013 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: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -503.458769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.458769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.011599 (E_RNA) where: Base-Base interactions energy: -329.721 where: short stacking energy: -146.625 Base-Backbone interact. energy: -0.383 local terms energy: -173.907493 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -470.691412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.691412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.394670 (E_RNA) where: Base-Base interactions energy: -306.997 where: short stacking energy: -144.000 Base-Backbone interact. energy: 0.263 local terms energy: -164.660837 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -45.673 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: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -447.725658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.725658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.207661 (E_RNA) where: Base-Base interactions energy: -297.392 where: short stacking energy: -136.166 Base-Backbone interact. energy: -0.143 local terms energy: -150.672146 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -39.755 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: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -439.004124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.004124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.243027 (E_RNA) where: Base-Base interactions energy: -289.026 where: short stacking energy: -143.231 Base-Backbone interact. energy: -0.064 local terms energy: -150.153133 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -449.440021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.440021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.874345 (E_RNA) where: Base-Base interactions energy: -304.618 where: short stacking energy: -144.281 Base-Backbone interact. energy: -0.221 local terms energy: -145.035306 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -39.151 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: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -403.976939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.976939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.678090 (E_RNA) where: Base-Base interactions energy: -258.024 where: short stacking energy: -116.511 Base-Backbone interact. energy: -0.822 local terms energy: -145.831943 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -381.864971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.864971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.500239 (E_RNA) where: Base-Base interactions energy: -248.792 where: short stacking energy: -104.221 Base-Backbone interact. energy: -0.247 local terms energy: -133.461875 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -374.490416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.490416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.292470 (E_RNA) where: Base-Base interactions energy: -243.087 where: short stacking energy: -103.143 Base-Backbone interact. energy: -0.230 local terms energy: -131.975212 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -386.472648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.472648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.706208 (E_RNA) where: Base-Base interactions energy: -252.840 where: short stacking energy: -117.391 Base-Backbone interact. energy: 0.867 local terms energy: -134.733712 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -27.173 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: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -503.394757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.394757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.623753 (E_RNA) where: Base-Base interactions energy: -333.683 where: short stacking energy: -146.215 Base-Backbone interact. energy: -1.114 local terms energy: -168.827161 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -43.910 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: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -501.000247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.000247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.071577 (E_RNA) where: Base-Base interactions energy: -325.739 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.020 local terms energy: -176.312666 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -53.219 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: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -498.272017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.272017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.516751 (E_RNA) where: Base-Base interactions energy: -322.213 where: short stacking energy: -147.175 Base-Backbone interact. energy: -0.140 local terms energy: -176.164062 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -49.126 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: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -435.291815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.291815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.499250 (E_RNA) where: Base-Base interactions energy: -280.169 where: short stacking energy: -133.253 Base-Backbone interact. energy: -0.385 local terms energy: -154.944937 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -435.245132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.245132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.043077 (E_RNA) where: Base-Base interactions energy: -286.839 where: short stacking energy: -130.905 Base-Backbone interact. energy: 0.863 local terms energy: -150.067370 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -34.576 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: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -436.936130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.936130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.063509 (E_RNA) where: Base-Base interactions energy: -282.514 where: short stacking energy: -124.041 Base-Backbone interact. energy: -0.686 local terms energy: -153.862872 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -405.903365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.903365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.439729 (E_RNA) where: Base-Base interactions energy: -249.623 where: short stacking energy: -122.425 Base-Backbone interact. energy: -0.256 local terms energy: -156.561096 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -420.539436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.539436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.038811 (E_RNA) where: Base-Base interactions energy: -272.263 where: short stacking energy: -131.318 Base-Backbone interact. energy: 1.128 local terms energy: -149.904153 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -35.893 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: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -364.327154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.327154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.460535 (E_RNA) where: Base-Base interactions energy: -239.966 where: short stacking energy: -114.236 Base-Backbone interact. energy: 1.295 local terms energy: -126.789536 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -381.238013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.238013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.717437 (E_RNA) where: Base-Base interactions energy: -248.397 where: short stacking energy: -108.311 Base-Backbone interact. energy: 0.751 local terms energy: -134.071096 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -26.745 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: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -520.778765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.778765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.068990 (E_RNA) where: Base-Base interactions energy: -345.000 where: short stacking energy: -177.939 Base-Backbone interact. energy: -0.046 local terms energy: -176.022946 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -54.817 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: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -510.147159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.147159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.239492 (E_RNA) where: Base-Base interactions energy: -338.098 where: short stacking energy: -149.977 Base-Backbone interact. energy: 0.183 local terms energy: -172.323860 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -489.787387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.787387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.980744 (E_RNA) where: Base-Base interactions energy: -317.036 where: short stacking energy: -139.350 Base-Backbone interact. energy: -0.902 local terms energy: -172.043141 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -43.577 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: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -454.398374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.398374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.744357 (E_RNA) where: Base-Base interactions energy: -294.228 where: short stacking energy: -142.927 Base-Backbone interact. energy: 0.253 local terms energy: -160.768590 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -42.099 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: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -455.762312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.762312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.354239 (E_RNA) where: Base-Base interactions energy: -304.252 where: short stacking energy: -141.923 Base-Backbone interact. energy: -0.019 local terms energy: -152.082552 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -418.424938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.424938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.585550 (E_RNA) where: Base-Base interactions energy: -280.708 where: short stacking energy: -139.556 Base-Backbone interact. energy: -0.198 local terms energy: -137.680017 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -402.848116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.848116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.400672 (E_RNA) where: Base-Base interactions energy: -264.624 where: short stacking energy: -124.950 Base-Backbone interact. energy: -0.157 local terms energy: -138.620407 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -377.880520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.880520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.076674 (E_RNA) where: Base-Base interactions energy: -236.138 where: short stacking energy: -102.106 Base-Backbone interact. energy: -0.412 local terms energy: -141.527143 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -375.702745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.702745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.193824 (E_RNA) where: Base-Base interactions energy: -226.958 where: short stacking energy: -99.106 Base-Backbone interact. energy: 0.474 local terms energy: -149.709360 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -365.233014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.233014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.656614 (E_RNA) where: Base-Base interactions energy: -236.308 where: short stacking energy: -98.290 Base-Backbone interact. energy: -0.324 local terms energy: -129.023865 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -29.764 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: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -528.882951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.882951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.905900 (E_RNA) where: Base-Base interactions energy: -347.319 where: short stacking energy: -177.319 Base-Backbone interact. energy: 0.133 local terms energy: -181.720538 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -510.515181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.515181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.016043 (E_RNA) where: Base-Base interactions energy: -333.255 where: short stacking energy: -155.195 Base-Backbone interact. energy: -0.179 local terms energy: -177.582614 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -487.394756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.394756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.691232 (E_RNA) where: Base-Base interactions energy: -321.153 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.544 local terms energy: -165.994664 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -443.311062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.311062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.908262 (E_RNA) where: Base-Base interactions energy: -285.850 where: short stacking energy: -137.359 Base-Backbone interact. energy: -0.016 local terms energy: -158.042624 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -34.589 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: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -413.744473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.744473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.463808 (E_RNA) where: Base-Base interactions energy: -263.505 where: short stacking energy: -126.316 Base-Backbone interact. energy: -0.373 local terms energy: -150.585568 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -30.682 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: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -428.423890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.423890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.613330 (E_RNA) where: Base-Base interactions energy: -268.591 where: short stacking energy: -122.822 Base-Backbone interact. energy: 0.328 local terms energy: -160.350051 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -413.462995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.462995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.171267 (E_RNA) where: Base-Base interactions energy: -262.128 where: short stacking energy: -112.314 Base-Backbone interact. energy: -0.353 local terms energy: -151.689925 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -398.582250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.582250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.013866 (E_RNA) where: Base-Base interactions energy: -261.541 where: short stacking energy: -104.220 Base-Backbone interact. energy: -0.039 local terms energy: -137.433046 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -391.254274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.254274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.042992 (E_RNA) where: Base-Base interactions energy: -238.686 where: short stacking energy: -103.400 Base-Backbone interact. energy: -0.564 local terms energy: -152.793068 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -367.199308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.199308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.438355 (E_RNA) where: Base-Base interactions energy: -242.112 where: short stacking energy: -97.833 Base-Backbone interact. energy: 1.572 local terms energy: -126.898040 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -27.276 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: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -509.155455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.155455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.850548 (E_RNA) where: Base-Base interactions energy: -322.762 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.192 local terms energy: -186.896499 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -499.749803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.749803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.176976 (E_RNA) where: Base-Base interactions energy: -318.439 where: short stacking energy: -140.819 Base-Backbone interact. energy: 1.422 local terms energy: -183.159556 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -46.474 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: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -484.727375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.727375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.361188 (E_RNA) where: Base-Base interactions energy: -314.472 where: short stacking energy: -148.677 Base-Backbone interact. energy: -0.618 local terms energy: -170.270727 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -42.094 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: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -448.444852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.444852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.774470 (E_RNA) where: Base-Base interactions energy: -299.131 where: short stacking energy: -148.329 Base-Backbone interact. energy: -0.059 local terms energy: -149.584497 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -429.978524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.978524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.539541 (E_RNA) where: Base-Base interactions energy: -273.815 where: short stacking energy: -134.232 Base-Backbone interact. energy: -0.135 local terms energy: -156.589920 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -38.990 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: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -421.589675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.589675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.777797 (E_RNA) where: Base-Base interactions energy: -272.402 where: short stacking energy: -129.957 Base-Backbone interact. energy: -0.193 local terms energy: -149.182551 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -398.389113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.389113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.949143 (E_RNA) where: Base-Base interactions energy: -257.678 where: short stacking energy: -115.204 Base-Backbone interact. energy: -0.197 local terms energy: -141.074021 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -394.261355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.261355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.629332 (E_RNA) where: Base-Base interactions energy: -251.722 where: short stacking energy: -118.980 Base-Backbone interact. energy: -0.102 local terms energy: -142.805436 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -379.380077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.380077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.869657 (E_RNA) where: Base-Base interactions energy: -247.662 where: short stacking energy: -105.830 Base-Backbone interact. energy: -0.334 local terms energy: -131.873111 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -368.113532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.113532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.692708 (E_RNA) where: Base-Base interactions energy: -242.227 where: short stacking energy: -107.357 Base-Backbone interact. energy: -0.670 local terms energy: -125.796042 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -527.686052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.686052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.071058 (E_RNA) where: Base-Base interactions energy: -345.625 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.217 local terms energy: -182.228974 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -50.953 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: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -506.252440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.252440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.332559 (E_RNA) where: Base-Base interactions energy: -338.689 where: short stacking energy: -153.181 Base-Backbone interact. energy: 3.307 local terms energy: -170.950476 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -479.798771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.798771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.191466 (E_RNA) where: Base-Base interactions energy: -318.057 where: short stacking energy: -140.294 Base-Backbone interact. energy: -0.600 local terms energy: -161.533972 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -35.627 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: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -438.935111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.935111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.921225 (E_RNA) where: Base-Base interactions energy: -280.649 where: short stacking energy: -136.829 Base-Backbone interact. energy: -0.188 local terms energy: -159.085154 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -428.837497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.837497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.110698 (E_RNA) where: Base-Base interactions energy: -272.160 where: short stacking energy: -128.791 Base-Backbone interact. energy: -0.056 local terms energy: -156.894067 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -42.261 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: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -431.217876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.217876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.461027 (E_RNA) where: Base-Base interactions energy: -285.652 where: short stacking energy: -124.732 Base-Backbone interact. energy: -0.169 local terms energy: -145.639797 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -412.792706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.792706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.618340 (E_RNA) where: Base-Base interactions energy: -265.276 where: short stacking energy: -125.977 Base-Backbone interact. energy: 0.397 local terms energy: -148.739516 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -34.375 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: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -398.840368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.840368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.096493 (E_RNA) where: Base-Base interactions energy: -249.135 where: short stacking energy: -121.160 Base-Backbone interact. energy: -0.068 local terms energy: -150.893708 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -38.478 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: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -344.719838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.719838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.327230 (E_RNA) where: Base-Base interactions energy: -211.924 where: short stacking energy: -78.213 Base-Backbone interact. energy: -0.561 local terms energy: -132.842015 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -358.621357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.621357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.842430 (E_RNA) where: Base-Base interactions energy: -232.325 where: short stacking energy: -88.571 Base-Backbone interact. energy: -0.225 local terms energy: -126.292647 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -24.984 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: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -495.949011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.949011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.566790 (E_RNA) where: Base-Base interactions energy: -321.442 where: short stacking energy: -143.321 Base-Backbone interact. energy: -0.604 local terms energy: -174.520754 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -45.214 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: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -493.996876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.996876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.561778 (E_RNA) where: Base-Base interactions energy: -318.864 where: short stacking energy: -140.115 Base-Backbone interact. energy: -0.058 local terms energy: -175.639924 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -46.897 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: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -453.517506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.517506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.877175 (E_RNA) where: Base-Base interactions energy: -297.948 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.287 local terms energy: -155.642726 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -467.195039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.195039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.321694 (E_RNA) where: Base-Base interactions energy: -314.692 where: short stacking energy: -142.343 Base-Backbone interact. energy: 0.622 local terms energy: -153.251509 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -446.931329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.931329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.488778 (E_RNA) where: Base-Base interactions energy: -280.446 where: short stacking energy: -131.572 Base-Backbone interact. energy: -0.565 local terms energy: -166.477894 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -43.598 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: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -409.312731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.312731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.608365 (E_RNA) where: Base-Base interactions energy: -256.684 where: short stacking energy: -114.139 Base-Backbone interact. energy: 1.367 local terms energy: -154.291417 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -409.142231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.142231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.395771 (E_RNA) where: Base-Base interactions energy: -272.313 where: short stacking energy: -132.144 Base-Backbone interact. energy: 0.007 local terms energy: -137.090145 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -409.378884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.378884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.798923 (E_RNA) where: Base-Base interactions energy: -251.924 where: short stacking energy: -113.586 Base-Backbone interact. energy: 1.338 local terms energy: -159.212801 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -387.873494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.873494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.522394 (E_RNA) where: Base-Base interactions energy: -249.980 where: short stacking energy: -116.614 Base-Backbone interact. energy: 0.532 local terms energy: -139.075107 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -28.953 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: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -360.431572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.431572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.757013 (E_RNA) where: Base-Base interactions energy: -240.584 where: short stacking energy: -101.709 Base-Backbone interact. energy: 0.629 local terms energy: -120.802442 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -30.643 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: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -506.368527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.368527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.945960 (E_RNA) where: Base-Base interactions energy: -337.711 where: short stacking energy: -159.039 Base-Backbone interact. energy: -0.125 local terms energy: -169.109707 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -44.262 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: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -504.906531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.906531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.383652 (E_RNA) where: Base-Base interactions energy: -338.519 where: short stacking energy: -160.910 Base-Backbone interact. energy: 0.372 local terms energy: -167.236512 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -477.212877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.212877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.803226 (E_RNA) where: Base-Base interactions energy: -306.575 where: short stacking energy: -143.869 Base-Backbone interact. energy: -0.038 local terms energy: -171.190848 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -46.384 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: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -480.635275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.635275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.074320 (E_RNA) where: Base-Base interactions energy: -323.876 where: short stacking energy: -152.909 Base-Backbone interact. energy: -0.083 local terms energy: -157.115601 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -467.292644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.292644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.506631 (E_RNA) where: Base-Base interactions energy: -308.062 where: short stacking energy: -141.087 Base-Backbone interact. energy: -0.319 local terms energy: -159.125031 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -432.783259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.783259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.140410 (E_RNA) where: Base-Base interactions energy: -266.677 where: short stacking energy: -125.275 Base-Backbone interact. energy: -0.292 local terms energy: -166.172082 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -33.834 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: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -401.581690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.581690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.857777 (E_RNA) where: Base-Base interactions energy: -258.370 where: short stacking energy: -113.261 Base-Backbone interact. energy: 0.450 local terms energy: -143.937004 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -31.687 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -392.406388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.406388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.489424 (E_RNA) where: Base-Base interactions energy: -252.224 where: short stacking energy: -110.868 Base-Backbone interact. energy: 0.404 local terms energy: -140.669679 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -29.152 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: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -392.830027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.830027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.090843 (E_RNA) where: Base-Base interactions energy: -266.888 where: short stacking energy: -111.786 Base-Backbone interact. energy: 0.062 local terms energy: -126.264716 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -378.793415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.793415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.188759 (E_RNA) where: Base-Base interactions energy: -238.722 where: short stacking energy: -112.122 Base-Backbone interact. energy: -0.283 local terms energy: -140.183731 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -30.712 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: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -512.609344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.609344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.302215 (E_RNA) where: Base-Base interactions energy: -341.838 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.192 local terms energy: -171.271776 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -41.101 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: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -503.333457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.333457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.731794 (E_RNA) where: Base-Base interactions energy: -328.379 where: short stacking energy: -148.005 Base-Backbone interact. energy: -0.036 local terms energy: -175.316425 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -497.944044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.944044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.266430 (E_RNA) where: Base-Base interactions energy: -317.278 where: short stacking energy: -147.044 Base-Backbone interact. energy: -0.370 local terms energy: -180.618843 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -50.053 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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -466.591892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.591892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.069699 (E_RNA) where: Base-Base interactions energy: -310.382 where: short stacking energy: -140.169 Base-Backbone interact. energy: -0.143 local terms energy: -156.545085 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -40.330 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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -434.549960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.549960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.675761 (E_RNA) where: Base-Base interactions energy: -279.371 where: short stacking energy: -128.632 Base-Backbone interact. energy: -0.580 local terms energy: -154.724390 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -415.680776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.680776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.915857 (E_RNA) where: Base-Base interactions energy: -278.603 where: short stacking energy: -135.230 Base-Backbone interact. energy: 1.732 local terms energy: -139.045623 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -426.315656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.315656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.087634 (E_RNA) where: Base-Base interactions energy: -272.172 where: short stacking energy: -126.004 Base-Backbone interact. energy: -0.222 local terms energy: -154.694181 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -34.365 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: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -406.882141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.882141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.215818 (E_RNA) where: Base-Base interactions energy: -257.013 where: short stacking energy: -121.695 Base-Backbone interact. energy: -0.210 local terms energy: -149.993166 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -380.613364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.613364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.429350 (E_RNA) where: Base-Base interactions energy: -256.617 where: short stacking energy: -116.062 Base-Backbone interact. energy: -0.761 local terms energy: -124.051952 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -372.404779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.404779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.781655 (E_RNA) where: Base-Base interactions energy: -238.037 where: short stacking energy: -105.517 Base-Backbone interact. energy: 0.526 local terms energy: -135.271271 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -28.986 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: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -498.570364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.570364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.770887 (E_RNA) where: Base-Base interactions energy: -322.446 where: short stacking energy: -151.772 Base-Backbone interact. energy: 0.114 local terms energy: -176.439595 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -523.715188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.715188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.089025 (E_RNA) where: Base-Base interactions energy: -343.570 where: short stacking energy: -176.825 Base-Backbone interact. energy: 0.099 local terms energy: -180.618457 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -485.928060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.928060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.146214 (E_RNA) where: Base-Base interactions energy: -311.963 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.691 local terms energy: -173.492109 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -457.307625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.307625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.703696 (E_RNA) where: Base-Base interactions energy: -301.023 where: short stacking energy: -146.915 Base-Backbone interact. energy: -0.111 local terms energy: -156.570149 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -42.417 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: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -469.559693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.559693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.727871 (E_RNA) where: Base-Base interactions energy: -304.497 where: short stacking energy: -147.815 Base-Backbone interact. energy: -0.337 local terms energy: -164.893246 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -421.650248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.650248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.804881 (E_RNA) where: Base-Base interactions energy: -271.177 where: short stacking energy: -132.257 Base-Backbone interact. energy: -0.127 local terms energy: -150.501420 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -31.988 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: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -419.926018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.926018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.533871 (E_RNA) where: Base-Base interactions energy: -263.697 where: short stacking energy: -120.863 Base-Backbone interact. energy: -0.379 local terms energy: -156.458306 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -45.790 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: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -397.129883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.129883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.972387 (E_RNA) where: Base-Base interactions energy: -258.856 where: short stacking energy: -119.573 Base-Backbone interact. energy: -0.289 local terms energy: -138.827219 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -376.187670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.187670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.620214 (E_RNA) where: Base-Base interactions energy: -244.737 where: short stacking energy: -118.259 Base-Backbone interact. energy: -0.524 local terms energy: -131.358857 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -375.363562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.363562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.509261 (E_RNA) where: Base-Base interactions energy: -253.181 where: short stacking energy: -121.487 Base-Backbone interact. energy: -0.608 local terms energy: -122.720211 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -26.283 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: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -538.200257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.200257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.784261 (E_RNA) where: Base-Base interactions energy: -351.125 where: short stacking energy: -173.950 Base-Backbone interact. energy: -0.377 local terms energy: -187.282011 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -53.445 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -498.604412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.604412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.690239 (E_RNA) where: Base-Base interactions energy: -323.870 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.225 local terms energy: -174.595644 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -470.268060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.268060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.505299 (E_RNA) where: Base-Base interactions energy: -293.873 where: short stacking energy: -148.568 Base-Backbone interact. energy: -0.022 local terms energy: -176.610176 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -496.206635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.206635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.996882 (E_RNA) where: Base-Base interactions energy: -338.313 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.203 local terms energy: -158.480607 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -56.605 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: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -457.543232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.543232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.755209 (E_RNA) where: Base-Base interactions energy: -299.542 where: short stacking energy: -130.917 Base-Backbone interact. energy: 0.018 local terms energy: -159.230705 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -38.473 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: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -417.113701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.113701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.574561 (E_RNA) where: Base-Base interactions energy: -264.998 where: short stacking energy: -129.958 Base-Backbone interact. energy: -0.099 local terms energy: -152.477312 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -40.496 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: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -406.550378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.550378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.479689 (E_RNA) where: Base-Base interactions energy: -255.809 where: short stacking energy: -118.363 Base-Backbone interact. energy: -0.220 local terms energy: -151.450400 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -35.137 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: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -384.134063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.134063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.706149 (E_RNA) where: Base-Base interactions energy: -246.714 where: short stacking energy: -114.252 Base-Backbone interact. energy: -0.158 local terms energy: -137.834071 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -373.345222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.345222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.148744 (E_RNA) where: Base-Base interactions energy: -245.906 where: short stacking energy: -116.282 Base-Backbone interact. energy: -1.539 local terms energy: -126.703856 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -356.055334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.055334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.514038 (E_RNA) where: Base-Base interactions energy: -238.056 where: short stacking energy: -94.053 Base-Backbone interact. energy: -1.759 local terms energy: -116.699162 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -14.445 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: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -525.081894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.081894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.551313 (E_RNA) where: Base-Base interactions energy: -337.893 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.003 local terms energy: -187.655772 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -53.982 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: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -493.955779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.955779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.627792 (E_RNA) where: Base-Base interactions energy: -324.079 where: short stacking energy: -151.325 Base-Backbone interact. energy: -0.128 local terms energy: -170.421447 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -45.056 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: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -451.668747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.668747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.740125 (E_RNA) where: Base-Base interactions energy: -287.065 where: short stacking energy: -143.648 Base-Backbone interact. energy: -0.089 local terms energy: -164.586402 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -38.274 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: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -449.520468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.520468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.921957 (E_RNA) where: Base-Base interactions energy: -292.212 where: short stacking energy: -136.974 Base-Backbone interact. energy: 1.223 local terms energy: -158.933366 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -42.764 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: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -452.568024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.568024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.702731 (E_RNA) where: Base-Base interactions energy: -294.458 where: short stacking energy: -138.092 Base-Backbone interact. energy: -0.076 local terms energy: -158.168208 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -407.057157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.057157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.019759 (E_RNA) where: Base-Base interactions energy: -260.734 where: short stacking energy: -121.973 Base-Backbone interact. energy: -0.317 local terms energy: -146.968156 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -31.616 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: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -407.179020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.179020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.682793 (E_RNA) where: Base-Base interactions energy: -260.757 where: short stacking energy: -118.919 Base-Backbone interact. energy: -0.278 local terms energy: -146.648637 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -391.804628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.804628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.283516 (E_RNA) where: Base-Base interactions energy: -242.544 where: short stacking energy: -111.249 Base-Backbone interact. energy: -0.372 local terms energy: -149.367746 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -389.908024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.908024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.712327 (E_RNA) where: Base-Base interactions energy: -249.330 where: short stacking energy: -116.979 Base-Backbone interact. energy: -0.233 local terms energy: -141.149415 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -374.610073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.610073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.851839 (E_RNA) where: Base-Base interactions energy: -259.768 where: short stacking energy: -120.386 Base-Backbone interact. energy: -0.534 local terms energy: -114.549580 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -27.632 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: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -529.368470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.368470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.028946 (E_RNA) where: Base-Base interactions energy: -345.565 where: short stacking energy: -177.208 Base-Backbone interact. energy: -0.012 local terms energy: -184.451686 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -57.937 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: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -504.751656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.751656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.299282 (E_RNA) where: Base-Base interactions energy: -334.848 where: short stacking energy: -158.873 Base-Backbone interact. energy: 0.079 local terms energy: -170.531122 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -52.030 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: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -456.843816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.843816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.905146 (E_RNA) where: Base-Base interactions energy: -283.360 where: short stacking energy: -136.605 Base-Backbone interact. energy: -0.672 local terms energy: -172.873733 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -45.397 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: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -481.357434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.357434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.555004 (E_RNA) where: Base-Base interactions energy: -311.269 where: short stacking energy: -150.812 Base-Backbone interact. energy: 1.662 local terms energy: -171.948272 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -458.862108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.862108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.003156 (E_RNA) where: Base-Base interactions energy: -298.891 where: short stacking energy: -140.692 Base-Backbone interact. energy: -0.586 local terms energy: -160.525448 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -416.275234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.275234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.603274 (E_RNA) where: Base-Base interactions energy: -278.914 where: short stacking energy: -111.851 Base-Backbone interact. energy: -0.457 local terms energy: -137.232493 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -24.966 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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -419.274045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.274045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.969990 (E_RNA) where: Base-Base interactions energy: -287.217 where: short stacking energy: -142.974 Base-Backbone interact. energy: -0.789 local terms energy: -131.963913 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -42.994 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: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -402.184572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.184572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.751726 (E_RNA) where: Base-Base interactions energy: -261.917 where: short stacking energy: -130.589 Base-Backbone interact. energy: -0.412 local terms energy: -140.422646 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -34.094 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: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -388.047038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.047038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.434726 (E_RNA) where: Base-Base interactions energy: -246.399 where: short stacking energy: -110.580 Base-Backbone interact. energy: 0.192 local terms energy: -142.227522 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -380.453381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.453381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.215676 (E_RNA) where: Base-Base interactions energy: -252.902 where: short stacking energy: -108.958 Base-Backbone interact. energy: -0.293 local terms energy: -128.020094 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -29.457 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: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -534.892754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.892754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.296219 (E_RNA) where: Base-Base interactions energy: -342.418 where: short stacking energy: -179.646 Base-Backbone interact. energy: -0.014 local terms energy: -192.864967 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -519.276408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.276408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.597013 (E_RNA) where: Base-Base interactions energy: -341.510 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.154 local terms energy: -177.932448 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -49.988 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: 87 Temperature: 1.000000 Total energy: -455.790376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.790376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.076841 (E_RNA) where: Base-Base interactions energy: -288.118 where: short stacking energy: -137.804 Base-Backbone interact. energy: -0.167 local terms energy: -167.791969 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -42.519 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: 87 Temperature: 1.050000 Total energy: -433.572074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.572074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.174573 (E_RNA) where: Base-Base interactions energy: -282.736 where: short stacking energy: -131.727 Base-Backbone interact. energy: 0.513 local terms energy: -151.950690 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -36.604 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: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -453.943352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.943352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.496296 (E_RNA) where: Base-Base interactions energy: -300.915 where: short stacking energy: -146.755 Base-Backbone interact. energy: -0.054 local terms energy: -153.527821 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -428.699226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.699226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.068055 (E_RNA) where: Base-Base interactions energy: -287.243 where: short stacking energy: -137.212 Base-Backbone interact. energy: 2.159 local terms energy: -143.983561 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -38.142 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: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -408.859104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.859104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.048887 (E_RNA) where: Base-Base interactions energy: -264.347 where: short stacking energy: -121.398 Base-Backbone interact. energy: -1.325 local terms energy: -144.376985 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -33.218 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: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -398.162783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.162783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.917086 (E_RNA) where: Base-Base interactions energy: -257.506 where: short stacking energy: -125.464 Base-Backbone interact. energy: -0.195 local terms energy: -141.216624 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -29.615 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: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -390.916267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.916267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.376716 (E_RNA) where: Base-Base interactions energy: -252.142 where: short stacking energy: -114.460 Base-Backbone interact. energy: -0.106 local terms energy: -139.128008 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -377.168485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.168485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.631943 (E_RNA) where: Base-Base interactions energy: -239.780 where: short stacking energy: -98.991 Base-Backbone interact. energy: 0.494 local terms energy: -138.345557 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -520.442465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.442465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.976843 (E_RNA) where: Base-Base interactions energy: -330.220 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.601 local terms energy: -190.156465 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -51.751 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: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -507.614125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.614125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.685495 (E_RNA) where: Base-Base interactions energy: -333.235 where: short stacking energy: -156.108 Base-Backbone interact. energy: -0.313 local terms energy: -174.137907 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -48.211 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: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -464.810714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.810714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.292824 (E_RNA) where: Base-Base interactions energy: -290.362 where: short stacking energy: -145.267 Base-Backbone interact. energy: -0.089 local terms energy: -174.841803 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -450.898367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.898367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.978849 (E_RNA) where: Base-Base interactions energy: -295.880 where: short stacking energy: -137.489 Base-Backbone interact. energy: -0.311 local terms energy: -154.788247 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -450.139210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.139210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.399414 (E_RNA) where: Base-Base interactions energy: -291.509 where: short stacking energy: -145.288 Base-Backbone interact. energy: -0.024 local terms energy: -158.865847 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -48.804 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: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -408.475474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.475474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.656418 (E_RNA) where: Base-Base interactions energy: -264.024 where: short stacking energy: -117.018 Base-Backbone interact. energy: -1.606 local terms energy: -143.026042 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -407.210939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.210939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.837887 (E_RNA) where: Base-Base interactions energy: -255.004 where: short stacking energy: -118.453 Base-Backbone interact. energy: -0.314 local terms energy: -152.519891 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -38.250 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: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -395.371649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.371649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.186046 (E_RNA) where: Base-Base interactions energy: -253.078 where: short stacking energy: -111.195 Base-Backbone interact. energy: -0.268 local terms energy: -142.839792 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -30.382 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: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -400.416592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.416592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.005502 (E_RNA) where: Base-Base interactions energy: -252.317 where: short stacking energy: -125.453 Base-Backbone interact. energy: -0.120 local terms energy: -148.568123 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -344.265742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.265742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.680570 (E_RNA) where: Base-Base interactions energy: -223.381 where: short stacking energy: -100.711 Base-Backbone interact. energy: 2.328 local terms energy: -123.627369 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -29.144 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: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -530.140638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.140638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.720078 (E_RNA) where: Base-Base interactions energy: -352.586 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.008 local terms energy: -178.126044 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -52.836 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: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -500.085446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.085446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.312411 (E_RNA) where: Base-Base interactions energy: -328.417 where: short stacking energy: -143.937 Base-Backbone interact. energy: -0.401 local terms energy: -171.494468 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -45.015 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: 89 Temperature: 1.000000 Total energy: -463.896162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.896162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.957016 (E_RNA) where: Base-Base interactions energy: -295.243 where: short stacking energy: -145.749 Base-Backbone interact. energy: 0.627 local terms energy: -169.340271 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -42.278 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: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -442.076962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.076962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.131323 (E_RNA) where: Base-Base interactions energy: -293.975 where: short stacking energy: -130.188 Base-Backbone interact. energy: -0.273 local terms energy: -147.883017 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -428.995163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.995163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.192931 (E_RNA) where: Base-Base interactions energy: -280.102 where: short stacking energy: -135.179 Base-Backbone interact. energy: -0.746 local terms energy: -148.344796 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -39.970 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: 89 Temperature: 1.150000 Total energy: -419.084128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.084128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.362813 (E_RNA) where: Base-Base interactions energy: -271.835 where: short stacking energy: -124.015 Base-Backbone interact. energy: -0.438 local terms energy: -148.089057 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -36.629 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: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -405.375522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.375522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.375522 (E_RNA) where: Base-Base interactions energy: -259.938 where: short stacking energy: -107.543 Base-Backbone interact. energy: -0.253 local terms energy: -145.185045 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -31.919 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: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -388.266277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.266277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.440384 (E_RNA) where: Base-Base interactions energy: -254.077 where: short stacking energy: -111.143 Base-Backbone interact. energy: -0.480 local terms energy: -133.883364 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -391.308304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.308304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.640694 (E_RNA) where: Base-Base interactions energy: -247.179 where: short stacking energy: -121.595 Base-Backbone interact. energy: -0.094 local terms energy: -144.366728 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -32.103 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: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -363.539035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.539035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.974019 (E_RNA) where: Base-Base interactions energy: -231.774 where: short stacking energy: -95.793 Base-Backbone interact. energy: -0.203 local terms energy: -131.996854 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -29.278 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: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -522.571198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.571198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.831380 (E_RNA) where: Base-Base interactions energy: -340.263 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.063 local terms energy: -182.505674 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -508.802186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.802186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.934836 (E_RNA) where: Base-Base interactions energy: -345.031 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.141 local terms energy: -163.762254 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -470.010594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.010594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.362801 (E_RNA) where: Base-Base interactions energy: -297.587 where: short stacking energy: -157.895 Base-Backbone interact. energy: -0.014 local terms energy: -172.761497 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -439.993452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.993452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.217647 (E_RNA) where: Base-Base interactions energy: -287.410 where: short stacking energy: -142.360 Base-Backbone interact. energy: -0.807 local terms energy: -152.000446 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -455.864348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.864348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.031192 (E_RNA) where: Base-Base interactions energy: -295.013 where: short stacking energy: -135.353 Base-Backbone interact. energy: -0.955 local terms energy: -160.063834 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -422.533873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.533873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.131627 (E_RNA) where: Base-Base interactions energy: -266.115 where: short stacking energy: -130.069 Base-Backbone interact. energy: -0.090 local terms energy: -156.926423 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -40.474 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: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -403.613184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.613184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.753800 (E_RNA) where: Base-Base interactions energy: -253.513 where: short stacking energy: -118.255 Base-Backbone interact. energy: -0.512 local terms energy: -149.728299 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -398.648891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.648891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.856762 (E_RNA) where: Base-Base interactions energy: -257.164 where: short stacking energy: -114.393 Base-Backbone interact. energy: -0.309 local terms energy: -141.383289 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -28.217 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: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -385.019965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.019965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.486867 (E_RNA) where: Base-Base interactions energy: -243.795 where: short stacking energy: -97.889 Base-Backbone interact. energy: 0.825 local terms energy: -142.516983 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -355.000480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.000480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.557202 (E_RNA) where: Base-Base interactions energy: -236.718 where: short stacking energy: -98.737 Base-Backbone interact. energy: 0.267 local terms energy: -119.106294 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -22.842 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: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -517.897083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.897083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.749957 (E_RNA) where: Base-Base interactions energy: -338.851 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.123 local terms energy: -179.775577 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -498.444846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.444846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.246314 (E_RNA) where: Base-Base interactions energy: -333.467 where: short stacking energy: -156.425 Base-Backbone interact. energy: -0.305 local terms energy: -165.474903 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -475.378979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.378979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.930654 (E_RNA) where: Base-Base interactions energy: -301.505 where: short stacking energy: -148.561 Base-Backbone interact. energy: -0.158 local terms energy: -174.267603 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -466.627353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.627353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.312094 (E_RNA) where: Base-Base interactions energy: -301.119 where: short stacking energy: -144.533 Base-Backbone interact. energy: -0.392 local terms energy: -165.801306 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -44.029 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: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -455.969213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.969213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.183951 (E_RNA) where: Base-Base interactions energy: -291.558 where: short stacking energy: -144.653 Base-Backbone interact. energy: -0.011 local terms energy: -164.615586 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -437.765164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.765164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.664218 (E_RNA) where: Base-Base interactions energy: -273.041 where: short stacking energy: -133.298 Base-Backbone interact. energy: -0.272 local terms energy: -165.351388 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -43.313 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: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -404.492358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.492358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.667150 (E_RNA) where: Base-Base interactions energy: -277.395 where: short stacking energy: -131.076 Base-Backbone interact. energy: 5.867 local terms energy: -133.139275 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -38.321 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: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -383.962130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.962130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.490384 (E_RNA) where: Base-Base interactions energy: -244.489 where: short stacking energy: -108.826 Base-Backbone interact. energy: -0.426 local terms energy: -139.575212 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -30.195 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: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -392.854324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.854324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.187680 (E_RNA) where: Base-Base interactions energy: -263.620 where: short stacking energy: -113.734 Base-Backbone interact. energy: -0.301 local terms energy: -130.267122 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -363.858709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.858709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.956122 (E_RNA) where: Base-Base interactions energy: -234.798 where: short stacking energy: -106.621 Base-Backbone interact. energy: 0.939 local terms energy: -130.096668 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -30.061 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: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -515.411475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.411475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.907843 (E_RNA) where: Base-Base interactions energy: -333.367 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.648 local terms energy: -181.892835 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -48.066 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: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -512.125919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.125919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.408548 (E_RNA) where: Base-Base interactions energy: -351.572 where: short stacking energy: -144.834 Base-Backbone interact. energy: -0.813 local terms energy: -160.023351 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -42.807 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: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -488.727641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.727641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.976638 (E_RNA) where: Base-Base interactions energy: -316.486 where: short stacking energy: -156.671 Base-Backbone interact. energy: 1.883 local terms energy: -174.373596 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -44.083 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: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -479.186584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.186584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.454957 (E_RNA) where: Base-Base interactions energy: -305.495 where: short stacking energy: -150.141 Base-Backbone interact. energy: -0.381 local terms energy: -173.579107 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -43.638 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: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -449.132679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.132679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.723774 (E_RNA) where: Base-Base interactions energy: -276.495 where: short stacking energy: -132.591 Base-Backbone interact. energy: -1.256 local terms energy: -171.973051 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -41.962 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: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -424.861683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.861683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.318763 (E_RNA) where: Base-Base interactions energy: -269.804 where: short stacking energy: -119.143 Base-Backbone interact. energy: -0.286 local terms energy: -155.228726 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -36.626 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: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -404.556661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.556661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.872678 (E_RNA) where: Base-Base interactions energy: -264.327 where: short stacking energy: -116.842 Base-Backbone interact. energy: -0.094 local terms energy: -140.451682 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -34.764 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: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -385.219299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.219299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.555044 (E_RNA) where: Base-Base interactions energy: -238.215 where: short stacking energy: -108.646 Base-Backbone interact. energy: 1.157 local terms energy: -149.497347 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -401.534634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.534634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.188856 (E_RNA) where: Base-Base interactions energy: -264.158 where: short stacking energy: -126.568 Base-Backbone interact. energy: -0.972 local terms energy: -137.058417 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -385.565864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.565864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.034035 (E_RNA) where: Base-Base interactions energy: -253.724 where: short stacking energy: -110.477 Base-Backbone interact. energy: 2.938 local terms energy: -135.247626 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -33.320 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: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -538.884353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.884353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.923848 (E_RNA) where: Base-Base interactions energy: -350.642 where: short stacking energy: -187.045 Base-Backbone interact. energy: 0.638 local terms energy: -188.919054 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -57.137 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: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -509.688615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.688615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.137351 (E_RNA) where: Base-Base interactions energy: -335.994 where: short stacking energy: -161.551 Base-Backbone interact. energy: 0.178 local terms energy: -174.321521 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -47.421 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: 93 Temperature: 1.000000 Total energy: -463.760571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.760571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.259803 (E_RNA) where: Base-Base interactions energy: -303.288 where: short stacking energy: -139.356 Base-Backbone interact. energy: -0.227 local terms energy: -160.745417 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -41.507 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: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -458.148839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.148839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.325059 (E_RNA) where: Base-Base interactions energy: -303.700 where: short stacking energy: -137.117 Base-Backbone interact. energy: -0.300 local terms energy: -154.325501 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -448.037514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.037514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.345864 (E_RNA) where: Base-Base interactions energy: -287.292 where: short stacking energy: -140.083 Base-Backbone interact. energy: -0.020 local terms energy: -161.033968 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -418.429588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.429588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.185805 (E_RNA) where: Base-Base interactions energy: -268.772 where: short stacking energy: -123.979 Base-Backbone interact. energy: -0.351 local terms energy: -150.062275 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -36.380 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: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -413.410490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.410490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.752300 (E_RNA) where: Base-Base interactions energy: -265.413 where: short stacking energy: -116.337 Base-Backbone interact. energy: 1.266 local terms energy: -149.605641 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -35.886 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: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -386.324090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.324090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.058097 (E_RNA) where: Base-Base interactions energy: -261.877 where: short stacking energy: -115.577 Base-Backbone interact. energy: -0.808 local terms energy: -124.373265 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -377.291745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.291745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.835108 (E_RNA) where: Base-Base interactions energy: -248.512 where: short stacking energy: -113.880 Base-Backbone interact. energy: 1.478 local terms energy: -130.800597 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -30.407 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: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -370.369123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.369123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.015997 (E_RNA) where: Base-Base interactions energy: -241.434 where: short stacking energy: -105.007 Base-Backbone interact. energy: -0.236 local terms energy: -129.345556 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -23.488 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: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -536.339052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.339052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.264654 (E_RNA) where: Base-Base interactions energy: -345.701 where: short stacking energy: -179.717 Base-Backbone interact. energy: -0.006 local terms energy: -191.557607 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -58.750 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: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -499.624159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.624159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.764243 (E_RNA) where: Base-Base interactions energy: -325.813 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.038 local terms energy: -174.912782 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -47.632 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: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -467.663958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.663958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.411319 (E_RNA) where: Base-Base interactions energy: -304.231 where: short stacking energy: -143.604 Base-Backbone interact. energy: -0.006 local terms energy: -164.174249 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -41.133 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: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -461.731674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.731674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.852445 (E_RNA) where: Base-Base interactions energy: -297.123 where: short stacking energy: -140.002 Base-Backbone interact. energy: -0.154 local terms energy: -164.575133 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -432.430131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.430131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.142810 (E_RNA) where: Base-Base interactions energy: -275.921 where: short stacking energy: -132.836 Base-Backbone interact. energy: 0.265 local terms energy: -157.486097 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -32.783 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -421.442333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.442333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.520607 (E_RNA) where: Base-Base interactions energy: -266.847 where: short stacking energy: -129.687 Base-Backbone interact. energy: 0.317 local terms energy: -154.990249 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -407.898864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.898864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.067135 (E_RNA) where: Base-Base interactions energy: -250.689 where: short stacking energy: -117.013 Base-Backbone interact. energy: -0.119 local terms energy: -157.259631 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -385.872104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.872104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.406371 (E_RNA) where: Base-Base interactions energy: -263.581 where: short stacking energy: -115.657 Base-Backbone interact. energy: 1.391 local terms energy: -124.215954 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -386.934089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.934089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.601472 (E_RNA) where: Base-Base interactions energy: -249.883 where: short stacking energy: -107.317 Base-Backbone interact. energy: -0.220 local terms energy: -137.498665 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -33.955 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: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -363.376026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.376026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.754090 (E_RNA) where: Base-Base interactions energy: -227.839 where: short stacking energy: -94.396 Base-Backbone interact. energy: -0.226 local terms energy: -135.688801 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -32.570 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: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -513.398970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.398970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.015763 (E_RNA) where: Base-Base interactions energy: -333.385 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.048 local terms energy: -180.582173 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -51.747 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: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -499.334057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.334057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.738178 (E_RNA) where: Base-Base interactions energy: -328.162 where: short stacking energy: -149.106 Base-Backbone interact. energy: -0.924 local terms energy: -170.652384 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -480.454894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.454894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.801162 (E_RNA) where: Base-Base interactions energy: -316.267 where: short stacking energy: -147.842 Base-Backbone interact. energy: -1.393 local terms energy: -163.141720 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -454.468530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.468530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.367626 (E_RNA) where: Base-Base interactions energy: -297.331 where: short stacking energy: -138.437 Base-Backbone interact. energy: 0.847 local terms energy: -158.883910 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -38.465 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: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -450.816236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.816236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.168388 (E_RNA) where: Base-Base interactions energy: -298.997 where: short stacking energy: -147.176 Base-Backbone interact. energy: 0.117 local terms energy: -152.287916 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -401.358975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.358975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.869794 (E_RNA) where: Base-Base interactions energy: -261.140 where: short stacking energy: -127.920 Base-Backbone interact. energy: 1.318 local terms energy: -142.048601 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -32.048 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: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -393.755241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.755241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.487780 (E_RNA) where: Base-Base interactions energy: -260.840 where: short stacking energy: -115.174 Base-Backbone interact. energy: -0.398 local terms energy: -133.249607 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -27.656 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: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -395.477106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.477106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.845502 (E_RNA) where: Base-Base interactions energy: -254.607 where: short stacking energy: -114.959 Base-Backbone interact. energy: -0.086 local terms energy: -141.151785 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -392.661051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.661051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.128558 (E_RNA) where: Base-Base interactions energy: -245.739 where: short stacking energy: -120.236 Base-Backbone interact. energy: 1.069 local terms energy: -148.458831 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -30.727 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: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -359.236142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.236142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.830169 (E_RNA) where: Base-Base interactions energy: -236.941 where: short stacking energy: -103.616 Base-Backbone interact. energy: -0.810 local terms energy: -122.079390 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -510.173890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.173890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.509663 (E_RNA) where: Base-Base interactions energy: -338.878 where: short stacking energy: -153.146 Base-Backbone interact. energy: -0.485 local terms energy: -171.146878 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -43.944 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: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -502.352723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.352723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.199555 (E_RNA) where: Base-Base interactions energy: -329.214 where: short stacking energy: -150.594 Base-Backbone interact. energy: -0.180 local terms energy: -173.805504 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -43.145 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: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -491.534709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.534709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.763744 (E_RNA) where: Base-Base interactions energy: -320.100 where: short stacking energy: -152.500 Base-Backbone interact. energy: -0.248 local terms energy: -171.416262 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -478.044425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.044425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.236445 (E_RNA) where: Base-Base interactions energy: -316.832 where: short stacking energy: -148.919 Base-Backbone interact. energy: -0.024 local terms energy: -161.380526 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -45.427 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: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -434.921144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.921144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.524697 (E_RNA) where: Base-Base interactions energy: -286.889 where: short stacking energy: -137.928 Base-Backbone interact. energy: -0.172 local terms energy: -148.463761 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -418.909880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.909880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.048231 (E_RNA) where: Base-Base interactions energy: -268.741 where: short stacking energy: -125.331 Base-Backbone interact. energy: -0.372 local terms energy: -149.935030 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -411.625324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.625324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.403221 (E_RNA) where: Base-Base interactions energy: -255.197 where: short stacking energy: -114.768 Base-Backbone interact. energy: 0.073 local terms energy: -157.278896 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -384.640882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.640882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.051453 (E_RNA) where: Base-Base interactions energy: -242.166 where: short stacking energy: -113.466 Base-Backbone interact. energy: 2.558 local terms energy: -145.444307 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -385.919982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.919982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.261229 (E_RNA) where: Base-Base interactions energy: -252.783 where: short stacking energy: -114.406 Base-Backbone interact. energy: -0.040 local terms energy: -133.438095 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -378.944209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.944209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.361397 (E_RNA) where: Base-Base interactions energy: -247.874 where: short stacking energy: -113.165 Base-Backbone interact. energy: -0.020 local terms energy: -131.467096 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -31.518 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: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -521.722646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.722646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.324240 (E_RNA) where: Base-Base interactions energy: -345.136 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.008 local terms energy: -177.180313 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -49.028 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: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -492.646504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.646504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.105326 (E_RNA) where: Base-Base interactions energy: -326.270 where: short stacking energy: -149.450 Base-Backbone interact. energy: -0.176 local terms energy: -166.659773 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -45.303 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: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -461.220083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.220083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.421944 (E_RNA) where: Base-Base interactions energy: -309.925 where: short stacking energy: -150.094 Base-Backbone interact. energy: -0.501 local terms energy: -150.995598 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -463.614606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.614606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.793899 (E_RNA) where: Base-Base interactions energy: -300.833 where: short stacking energy: -147.316 Base-Backbone interact. energy: -0.546 local terms energy: -162.414642 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -428.749449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.749449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.982677 (E_RNA) where: Base-Base interactions energy: -275.209 where: short stacking energy: -125.823 Base-Backbone interact. energy: -0.162 local terms energy: -153.611561 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -421.004567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.004567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.408662 (E_RNA) where: Base-Base interactions energy: -284.116 where: short stacking energy: -121.386 Base-Backbone interact. energy: -0.057 local terms energy: -137.235477 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -34.510 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: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -426.913432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.913432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.496482 (E_RNA) where: Base-Base interactions energy: -265.648 where: short stacking energy: -123.878 Base-Backbone interact. energy: 0.527 local terms energy: -162.375974 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -38.076 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: 97 Temperature: 1.250000 Total energy: -395.887949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.887949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.233876 (E_RNA) where: Base-Base interactions energy: -249.418 where: short stacking energy: -110.722 Base-Backbone interact. energy: -0.831 local terms energy: -145.984462 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -34.590 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: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -386.654616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.654616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.119662 (E_RNA) where: Base-Base interactions energy: -258.076 where: short stacking energy: -104.958 Base-Backbone interact. energy: 1.819 local terms energy: -130.862250 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -23.386 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: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -383.952690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.952690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.392911 (E_RNA) where: Base-Base interactions energy: -242.041 where: short stacking energy: -115.379 Base-Backbone interact. energy: -0.134 local terms energy: -142.217592 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -28.202 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: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -519.334237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.334237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.611930 (E_RNA) where: Base-Base interactions energy: -341.406 where: short stacking energy: -168.540 Base-Backbone interact. energy: 0.644 local terms energy: -178.849706 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -508.524186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.524186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.599123 (E_RNA) where: Base-Base interactions energy: -340.659 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.192 local terms energy: -167.748679 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -484.691066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.691066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.979368 (E_RNA) where: Base-Base interactions energy: -318.316 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.409 local terms energy: -166.255023 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -437.607422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.607422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.805912 (E_RNA) where: Base-Base interactions energy: -275.919 where: short stacking energy: -141.429 Base-Backbone interact. energy: 1.313 local terms energy: -163.199934 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -449.669201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.669201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.121348 (E_RNA) where: Base-Base interactions energy: -291.640 where: short stacking energy: -145.528 Base-Backbone interact. energy: 0.788 local terms energy: -159.269682 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -426.278483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.278483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.654480 (E_RNA) where: Base-Base interactions energy: -280.329 where: short stacking energy: -146.170 Base-Backbone interact. energy: -0.499 local terms energy: -145.826127 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -429.838766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.838766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.431796 (E_RNA) where: Base-Base interactions energy: -280.200 where: short stacking energy: -127.954 Base-Backbone interact. energy: -0.159 local terms energy: -150.073153 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -34.319 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: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -408.658027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.658027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.220291 (E_RNA) where: Base-Base interactions energy: -276.554 where: short stacking energy: -122.301 Base-Backbone interact. energy: 2.964 local terms energy: -135.630342 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -384.931939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.931939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.903745 (E_RNA) where: Base-Base interactions energy: -247.328 where: short stacking energy: -120.819 Base-Backbone interact. energy: -0.275 local terms energy: -138.301172 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -33.107 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: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -382.466784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.466784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.504711 (E_RNA) where: Base-Base interactions energy: -260.394 where: short stacking energy: -116.253 Base-Backbone interact. energy: -0.206 local terms energy: -122.904220 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -29.514 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -524.370352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.370352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.743014 (E_RNA) where: Base-Base interactions energy: -345.397 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.031 local terms energy: -179.315576 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -51.955 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: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -508.029813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.029813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.840762 (E_RNA) where: Base-Base interactions energy: -324.149 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.092 local terms energy: -184.600403 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -51.419 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: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -481.577174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.577174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.719281 (E_RNA) where: Base-Base interactions energy: -311.503 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.160 local terms energy: -170.055608 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -450.587682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.587682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.245083 (E_RNA) where: Base-Base interactions energy: -290.338 where: short stacking energy: -140.972 Base-Backbone interact. energy: -0.509 local terms energy: -160.398200 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -36.591 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: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -427.749052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.749052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.945664 (E_RNA) where: Base-Base interactions energy: -270.211 where: short stacking energy: -130.360 Base-Backbone interact. energy: -0.262 local terms energy: -157.472261 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -429.463566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.463566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.103447 (E_RNA) where: Base-Base interactions energy: -285.137 where: short stacking energy: -141.969 Base-Backbone interact. energy: -0.047 local terms energy: -144.918992 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -37.658 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: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -396.476791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.476791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.457513 (E_RNA) where: Base-Base interactions energy: -256.682 where: short stacking energy: -112.767 Base-Backbone interact. energy: -0.599 local terms energy: -140.177154 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -24.744 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: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -408.785729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.785729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.292689 (E_RNA) where: Base-Base interactions energy: -267.303 where: short stacking energy: -117.487 Base-Backbone interact. energy: 1.877 local terms energy: -143.866786 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -402.365818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.365818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.969644 (E_RNA) where: Base-Base interactions energy: -271.874 where: short stacking energy: -114.710 Base-Backbone interact. energy: 2.240 local terms energy: -133.335182 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -361.874570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.874570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.973469 (E_RNA) where: Base-Base interactions energy: -236.520 where: short stacking energy: -100.817 Base-Backbone interact. energy: -0.388 local terms energy: -125.065447 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -515.183348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.183348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.626271 (E_RNA) where: Base-Base interactions energy: -327.627 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.015 local terms energy: -187.983999 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -495.010020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.010020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.427257 (E_RNA) where: Base-Base interactions energy: -322.415 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.209 local terms energy: -172.803287 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -480.608075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.608075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.443779 (E_RNA) where: Base-Base interactions energy: -314.806 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.520 local terms energy: -166.118523 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -46.620 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: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -464.431964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.431964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.778876 (E_RNA) where: Base-Base interactions energy: -299.567 where: short stacking energy: -144.440 Base-Backbone interact. energy: -0.148 local terms energy: -165.064527 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -46.786 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: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -438.420295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.420295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.123393 (E_RNA) where: Base-Base interactions energy: -267.233 where: short stacking energy: -130.254 Base-Backbone interact. energy: -1.035 local terms energy: -170.855868 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -40.642 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: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -416.552672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.552672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.785717 (E_RNA) where: Base-Base interactions energy: -270.081 where: short stacking energy: -111.846 Base-Backbone interact. energy: -0.319 local terms energy: -146.386061 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -26.472 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: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -414.740886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.740886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.964441 (E_RNA) where: Base-Base interactions energy: -266.260 where: short stacking energy: -120.446 Base-Backbone interact. energy: -0.421 local terms energy: -148.282813 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -393.334261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.334261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.792642 (E_RNA) where: Base-Base interactions energy: -251.023 where: short stacking energy: -120.622 Base-Backbone interact. energy: 1.214 local terms energy: -143.983701 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -388.159710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.159710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.278538 (E_RNA) where: Base-Base interactions energy: -247.798 where: short stacking energy: -107.077 Base-Backbone interact. energy: 0.509 local terms energy: -140.988849 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -29.947 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -352.233119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.233119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.071882 (E_RNA) where: Base-Base interactions energy: -233.275 where: short stacking energy: -104.917 Base-Backbone interact. energy: -0.300 local terms energy: -119.497195 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -27.046 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: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -500.984598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.984598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.336262 (E_RNA) where: Base-Base interactions energy: -319.759 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.246 local terms energy: -181.330929 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -49.576 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: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -490.999774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.999774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.841639 (E_RNA) where: Base-Base interactions energy: -319.978 where: short stacking energy: -156.609 Base-Backbone interact. energy: -0.741 local terms energy: -171.122640 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -48.717 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: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -495.873132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.873132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.981267 (E_RNA) where: Base-Base interactions energy: -337.708 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.053 local terms energy: -158.220741 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -42.193 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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -466.390847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.390847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.648497 (E_RNA) where: Base-Base interactions energy: -299.337 where: short stacking energy: -150.169 Base-Backbone interact. energy: -0.191 local terms energy: -167.120044 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -441.654730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.654730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.897690 (E_RNA) where: Base-Base interactions energy: -282.757 where: short stacking energy: -136.213 Base-Backbone interact. energy: -0.060 local terms energy: -159.080360 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -432.546059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.546059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.673811 (E_RNA) where: Base-Base interactions energy: -281.901 where: short stacking energy: -141.477 Base-Backbone interact. energy: -0.260 local terms energy: -150.512319 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -38.681 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: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -420.423694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.423694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.596492 (E_RNA) where: Base-Base interactions energy: -269.603 where: short stacking energy: -130.194 Base-Backbone interact. energy: -0.155 local terms energy: -150.838795 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -399.009313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.009313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.384238 (E_RNA) where: Base-Base interactions energy: -243.961 where: short stacking energy: -110.214 Base-Backbone interact. energy: -0.220 local terms energy: -155.203261 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -363.033160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.033160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.680621 (E_RNA) where: Base-Base interactions energy: -237.755 where: short stacking energy: -111.280 Base-Backbone interact. energy: -0.474 local terms energy: -125.452187 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -33.976 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -378.110271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.110271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.421532 (E_RNA) where: Base-Base interactions energy: -245.441 where: short stacking energy: -100.850 Base-Backbone interact. energy: -0.601 local terms energy: -132.380133 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -509.118046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.118046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.180361 (E_RNA) where: Base-Base interactions energy: -329.752 where: short stacking energy: -162.785 Base-Backbone interact. energy: 0.118 local terms energy: -179.546572 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -509.271914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.271914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.183572 (E_RNA) where: Base-Base interactions energy: -346.405 where: short stacking energy: -172.702 Base-Backbone interact. energy: -0.137 local terms energy: -163.640962 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.343 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: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -455.403552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.403552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.475178 (E_RNA) where: Base-Base interactions energy: -296.735 where: short stacking energy: -147.514 Base-Backbone interact. energy: 0.750 local terms energy: -159.490106 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -42.438 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: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -476.167161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.167161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.231252 (E_RNA) where: Base-Base interactions energy: -315.544 where: short stacking energy: -133.514 Base-Backbone interact. energy: -0.102 local terms energy: -160.584986 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -35.917 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: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -451.140079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.140079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.541832 (E_RNA) where: Base-Base interactions energy: -298.333 where: short stacking energy: -144.661 Base-Backbone interact. energy: -0.056 local terms energy: -153.152152 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -42.563 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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -423.375787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.375787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.481393 (E_RNA) where: Base-Base interactions energy: -266.753 where: short stacking energy: -120.044 Base-Backbone interact. energy: -0.048 local terms energy: -156.679968 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -39.577 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: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -425.707919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.707919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.256877 (E_RNA) where: Base-Base interactions energy: -274.422 where: short stacking energy: -127.626 Base-Backbone interact. energy: -0.512 local terms energy: -151.323111 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -43.137 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: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -397.415895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.415895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.574241 (E_RNA) where: Base-Base interactions energy: -269.307 where: short stacking energy: -122.525 Base-Backbone interact. energy: -0.127 local terms energy: -128.139904 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -393.891996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.891996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.118279 (E_RNA) where: Base-Base interactions energy: -255.902 where: short stacking energy: -117.232 Base-Backbone interact. energy: -0.559 local terms energy: -137.656691 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -31.212 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: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -378.381821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.381821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.031352 (E_RNA) where: Base-Base interactions energy: -252.649 where: short stacking energy: -106.983 Base-Backbone interact. energy: -0.261 local terms energy: -127.120861 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -25.263 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: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -512.526100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.526100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.891577 (E_RNA) where: Base-Base interactions energy: -332.355 where: short stacking energy: -159.236 Base-Backbone interact. energy: -0.043 local terms energy: -180.493924 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -46.763 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: 103 Temperature: 0.950000 Total energy: -518.501155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.501155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.048351 (E_RNA) where: Base-Base interactions energy: -334.082 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.183 local terms energy: -184.783676 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -480.178424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.178424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.607349 (E_RNA) where: Base-Base interactions energy: -305.655 where: short stacking energy: -156.757 Base-Backbone interact. energy: 0.651 local terms energy: -175.603845 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -453.208825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.208825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.575181 (E_RNA) where: Base-Base interactions energy: -304.386 where: short stacking energy: -137.165 Base-Backbone interact. energy: -0.319 local terms energy: -148.870755 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -37.604 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: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -456.896298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.896298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.081384 (E_RNA) where: Base-Base interactions energy: -313.886 where: short stacking energy: -147.025 Base-Backbone interact. energy: -0.058 local terms energy: -143.137367 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -416.453799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.453799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.868781 (E_RNA) where: Base-Base interactions energy: -273.378 where: short stacking energy: -123.149 Base-Backbone interact. energy: -0.182 local terms energy: -143.308150 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -36.098 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: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -403.670668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.670668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.120479 (E_RNA) where: Base-Base interactions energy: -255.469 where: short stacking energy: -110.778 Base-Backbone interact. energy: -0.281 local terms energy: -148.370769 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -31.171 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: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -414.137143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.137143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.257067 (E_RNA) where: Base-Base interactions energy: -269.081 where: short stacking energy: -128.895 Base-Backbone interact. energy: -0.177 local terms energy: -144.999199 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -388.188101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.188101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.845392 (E_RNA) where: Base-Base interactions energy: -241.881 where: short stacking energy: -107.507 Base-Backbone interact. energy: -0.386 local terms energy: -146.578836 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -370.935387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.935387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.139413 (E_RNA) where: Base-Base interactions energy: -240.949 where: short stacking energy: -104.044 Base-Backbone interact. energy: 1.357 local terms energy: -131.547430 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -27.510 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: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -529.562414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.562414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.616338 (E_RNA) where: Base-Base interactions energy: -347.757 where: short stacking energy: -169.155 Base-Backbone interact. energy: -0.008 local terms energy: -181.851667 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -54.759 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -510.318181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.318181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.436647 (E_RNA) where: Base-Base interactions energy: -327.912 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.279 local terms energy: -182.245990 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -43.054 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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -473.843880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.843880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.319773 (E_RNA) where: Base-Base interactions energy: -306.575 where: short stacking energy: -148.912 Base-Backbone interact. energy: -0.109 local terms energy: -167.635031 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -458.240543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.240543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.320620 (E_RNA) where: Base-Base interactions energy: -298.104 where: short stacking energy: -135.385 Base-Backbone interact. energy: -0.470 local terms energy: -159.746166 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -436.462990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.462990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.931875 (E_RNA) where: Base-Base interactions energy: -291.348 where: short stacking energy: -131.480 Base-Backbone interact. energy: -0.391 local terms energy: -145.193359 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -32.924 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: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -444.579407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.579407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.696806 (E_RNA) where: Base-Base interactions energy: -313.564 where: short stacking energy: -142.295 Base-Backbone interact. energy: -0.080 local terms energy: -131.052885 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -38.141 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: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -420.489843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.489843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.829597 (E_RNA) where: Base-Base interactions energy: -271.152 where: short stacking energy: -137.419 Base-Backbone interact. energy: -0.798 local terms energy: -148.879607 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -39.421 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: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -391.695915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.695915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.333799 (E_RNA) where: Base-Base interactions energy: -259.993 where: short stacking energy: -116.055 Base-Backbone interact. energy: -0.260 local terms energy: -132.081583 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -392.672854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.672854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.431019 (E_RNA) where: Base-Base interactions energy: -252.335 where: short stacking energy: -117.312 Base-Backbone interact. energy: -0.255 local terms energy: -140.841003 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -35.114 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: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -386.501577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.501577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.302362 (E_RNA) where: Base-Base interactions energy: -247.018 where: short stacking energy: -109.677 Base-Backbone interact. energy: 1.305 local terms energy: -141.590053 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -515.168356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.168356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.376664 (E_RNA) where: Base-Base interactions energy: -334.911 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.062 local terms energy: -180.403646 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -54.409 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -504.870178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.870178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.678701 (E_RNA) where: Base-Base interactions energy: -325.434 where: short stacking energy: -157.725 Base-Backbone interact. energy: 0.477 local terms energy: -180.722181 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -51.129 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: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -461.084389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.084389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.281858 (E_RNA) where: Base-Base interactions energy: -297.466 where: short stacking energy: -144.592 Base-Backbone interact. energy: -0.220 local terms energy: -163.595354 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -456.822341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.822341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.234017 (E_RNA) where: Base-Base interactions energy: -292.523 where: short stacking energy: -125.752 Base-Backbone interact. energy: 0.687 local terms energy: -165.398491 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -38.621 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: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -438.547325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.547325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.636261 (E_RNA) where: Base-Base interactions energy: -285.412 where: short stacking energy: -134.779 Base-Backbone interact. energy: -0.142 local terms energy: -153.082151 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -43.750 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: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -437.214146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.214146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.612633 (E_RNA) where: Base-Base interactions energy: -279.430 where: short stacking energy: -132.377 Base-Backbone interact. energy: -0.229 local terms energy: -157.953951 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -415.152804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.152804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.482409 (E_RNA) where: Base-Base interactions energy: -252.284 where: short stacking energy: -107.597 Base-Backbone interact. energy: -0.120 local terms energy: -163.078134 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -409.859670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.859670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.498340 (E_RNA) where: Base-Base interactions energy: -259.712 where: short stacking energy: -115.451 Base-Backbone interact. energy: -0.016 local terms energy: -150.770226 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -397.552502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.552502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.035774 (E_RNA) where: Base-Base interactions energy: -246.617 where: short stacking energy: -105.001 Base-Backbone interact. energy: 0.196 local terms energy: -151.614761 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -29.621 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: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -363.880130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.880130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.394505 (E_RNA) where: Base-Base interactions energy: -228.686 where: short stacking energy: -91.766 Base-Backbone interact. energy: -0.553 local terms energy: -135.155863 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -521.809707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.809707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.446111 (E_RNA) where: Base-Base interactions energy: -332.342 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.242 local terms energy: -189.861951 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -55.051 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: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -514.474297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.474297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.073997 (E_RNA) where: Base-Base interactions energy: -336.772 where: short stacking energy: -173.302 Base-Backbone interact. energy: -0.008 local terms energy: -178.293876 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -53.454 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -472.303631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.303631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.690898 (E_RNA) where: Base-Base interactions energy: -307.623 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.324 local terms energy: -164.743052 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -46.839 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: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -450.421039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.421039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.699387 (E_RNA) where: Base-Base interactions energy: -290.891 where: short stacking energy: -136.466 Base-Backbone interact. energy: -0.397 local terms energy: -159.411883 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -437.051446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.051446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.686828 (E_RNA) where: Base-Base interactions energy: -277.279 where: short stacking energy: -124.946 Base-Backbone interact. energy: -0.364 local terms energy: -160.043644 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -38.607 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: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -417.577365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.577365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.251618 (E_RNA) where: Base-Base interactions energy: -275.946 where: short stacking energy: -135.003 Base-Backbone interact. energy: -0.634 local terms energy: -141.672136 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -416.310918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.310918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.919453 (E_RNA) where: Base-Base interactions energy: -273.104 where: short stacking energy: -129.541 Base-Backbone interact. energy: 0.941 local terms energy: -144.756038 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -41.464 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: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -402.130428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.130428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.364184 (E_RNA) where: Base-Base interactions energy: -267.312 where: short stacking energy: -128.353 Base-Backbone interact. energy: -0.046 local terms energy: -135.006175 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -362.112154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.112154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.612006 (E_RNA) where: Base-Base interactions energy: -236.144 where: short stacking energy: -103.465 Base-Backbone interact. energy: 0.736 local terms energy: -127.204029 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -385.131678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.131678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.713425 (E_RNA) where: Base-Base interactions energy: -255.259 where: short stacking energy: -114.945 Base-Backbone interact. energy: -1.087 local terms energy: -129.367090 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -35.925 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: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -529.174086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.174086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.374460 (E_RNA) where: Base-Base interactions energy: -348.693 where: short stacking energy: -174.980 Base-Backbone interact. energy: -0.122 local terms energy: -180.559836 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -54.986 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: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -504.812539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.812539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.567569 (E_RNA) where: Base-Base interactions energy: -327.543 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.194 local terms energy: -177.830543 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -50.532 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: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -451.656211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.656211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.186977 (E_RNA) where: Base-Base interactions energy: -289.524 where: short stacking energy: -150.696 Base-Backbone interact. energy: -0.505 local terms energy: -162.157648 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -37.314 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: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -447.503818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.503818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.881633 (E_RNA) where: Base-Base interactions energy: -292.779 where: short stacking energy: -143.907 Base-Backbone interact. energy: -0.014 local terms energy: -155.088663 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -437.952268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.952268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.996696 (E_RNA) where: Base-Base interactions energy: -291.389 where: short stacking energy: -142.376 Base-Backbone interact. energy: -0.234 local terms energy: -146.373098 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -41.303 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: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -430.174681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.174681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.511787 (E_RNA) where: Base-Base interactions energy: -275.926 where: short stacking energy: -124.998 Base-Backbone interact. energy: 0.144 local terms energy: -154.729676 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -427.718821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.718821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.828691 (E_RNA) where: Base-Base interactions energy: -280.102 where: short stacking energy: -134.429 Base-Backbone interact. energy: 0.409 local terms energy: -148.135972 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -40.689 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: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -368.235178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.235178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.635113 (E_RNA) where: Base-Base interactions energy: -242.231 where: short stacking energy: -109.382 Base-Backbone interact. energy: -0.059 local terms energy: -126.345847 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -30.331 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: 107 Temperature: 1.300000 Total energy: -385.430266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.430266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.153760 (E_RNA) where: Base-Base interactions energy: -238.542 where: short stacking energy: -107.817 Base-Backbone interact. energy: 0.070 local terms energy: -147.681887 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -383.912618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.912618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.246318 (E_RNA) where: Base-Base interactions energy: -245.773 where: short stacking energy: -105.463 Base-Backbone interact. energy: -1.119 local terms energy: -137.353988 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -531.128516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.128516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.308543 (E_RNA) where: Base-Base interactions energy: -346.187 where: short stacking energy: -179.398 Base-Backbone interact. energy: -0.013 local terms energy: -185.108719 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -58.688 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -496.785035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.785035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.196618 (E_RNA) where: Base-Base interactions energy: -320.151 where: short stacking energy: -149.835 Base-Backbone interact. energy: -0.094 local terms energy: -176.951425 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -45.519 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: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -479.653215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.653215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.438127 (E_RNA) where: Base-Base interactions energy: -300.421 where: short stacking energy: -154.533 Base-Backbone interact. energy: -0.305 local terms energy: -179.712694 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -50.653 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: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -450.622678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.622678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.141101 (E_RNA) where: Base-Base interactions energy: -295.463 where: short stacking energy: -146.111 Base-Backbone interact. energy: -0.381 local terms energy: -155.296304 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -446.786220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.786220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.389716 (E_RNA) where: Base-Base interactions energy: -282.295 where: short stacking energy: -132.550 Base-Backbone interact. energy: 0.218 local terms energy: -165.312829 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -428.121490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.121490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.349973 (E_RNA) where: Base-Base interactions energy: -286.096 where: short stacking energy: -126.416 Base-Backbone interact. energy: -0.473 local terms energy: -141.781123 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -34.108 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: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -390.434671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.434671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.919215 (E_RNA) where: Base-Base interactions energy: -255.558 where: short stacking energy: -112.052 Base-Backbone interact. energy: -0.799 local terms energy: -134.562762 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -29.944 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: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -414.025388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.025388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.758578 (E_RNA) where: Base-Base interactions energy: -274.413 where: short stacking energy: -122.287 Base-Backbone interact. energy: 0.691 local terms energy: -141.036024 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -377.483261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.483261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.770654 (E_RNA) where: Base-Base interactions energy: -239.128 where: short stacking energy: -99.571 Base-Backbone interact. energy: -0.948 local terms energy: -137.695157 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -26.535 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: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -368.977463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.977463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.136674 (E_RNA) where: Base-Base interactions energy: -252.152 where: short stacking energy: -109.834 Base-Backbone interact. energy: -0.126 local terms energy: -116.859059 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -28.924 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: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -505.672656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.672656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.837534 (E_RNA) where: Base-Base interactions energy: -331.154 where: short stacking energy: -155.174 Base-Backbone interact. energy: 1.065 local terms energy: -175.748139 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -474.939659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.939659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.019577 (E_RNA) where: Base-Base interactions energy: -308.104 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.295 local terms energy: -166.620266 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -516.356502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.356502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.611954 (E_RNA) where: Base-Base interactions energy: -328.844 where: short stacking energy: -154.846 Base-Backbone interact. energy: 0.186 local terms energy: -187.954176 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -461.804218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.804218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.103995 (E_RNA) where: Base-Base interactions energy: -300.321 where: short stacking energy: -149.921 Base-Backbone interact. energy: 0.718 local terms energy: -162.501700 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -42.130 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: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -437.877291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.877291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.376086 (E_RNA) where: Base-Base interactions energy: -286.100 where: short stacking energy: -136.405 Base-Backbone interact. energy: -0.227 local terms energy: -152.049177 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -39.186 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: 109 Temperature: 1.150000 Total energy: -430.618185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.618185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.186037 (E_RNA) where: Base-Base interactions energy: -262.201 where: short stacking energy: -119.396 Base-Backbone interact. energy: -0.192 local terms energy: -168.793800 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -33.704 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: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -412.924783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.924783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.180663 (E_RNA) where: Base-Base interactions energy: -261.516 where: short stacking energy: -122.593 Base-Backbone interact. energy: -0.450 local terms energy: -151.214726 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -39.075 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: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -391.622553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.622553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.205605 (E_RNA) where: Base-Base interactions energy: -245.575 where: short stacking energy: -105.276 Base-Backbone interact. energy: -0.042 local terms energy: -146.588789 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -393.664208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.664208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.905359 (E_RNA) where: Base-Base interactions energy: -247.377 where: short stacking energy: -113.675 Base-Backbone interact. energy: -0.153 local terms energy: -147.374617 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -39.626 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: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -387.038759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.038759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.611972 (E_RNA) where: Base-Base interactions energy: -241.819 where: short stacking energy: -113.356 Base-Backbone interact. energy: -0.803 local terms energy: -144.989401 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -521.554186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.554186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.966673 (E_RNA) where: Base-Base interactions energy: -341.451 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.022 local terms energy: -180.492720 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -54.021 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -491.468757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.468757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.787358 (E_RNA) where: Base-Base interactions energy: -320.997 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.112 local terms energy: -170.678723 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -520.859716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.859716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.344513 (E_RNA) where: Base-Base interactions energy: -337.682 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.430 local terms energy: -183.232551 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -48.619 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: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -456.215097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.215097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.411268 (E_RNA) where: Base-Base interactions energy: -295.181 where: short stacking energy: -141.468 Base-Backbone interact. energy: -0.070 local terms energy: -161.160519 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -434.441981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.441981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.626254 (E_RNA) where: Base-Base interactions energy: -276.170 where: short stacking energy: -133.454 Base-Backbone interact. energy: -0.235 local terms energy: -158.220504 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -37.594 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: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -416.133736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.133736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.389808 (E_RNA) where: Base-Base interactions energy: -259.206 where: short stacking energy: -123.550 Base-Backbone interact. energy: -0.220 local terms energy: -156.963902 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -38.545 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: 110 Temperature: 1.200000 Total energy: -398.608084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.608084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.676592 (E_RNA) where: Base-Base interactions energy: -254.298 where: short stacking energy: -122.394 Base-Backbone interact. energy: -0.730 local terms energy: -144.649269 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -37.213 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: 110 Temperature: 1.250000 Total energy: -392.908033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.908033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.330419 (E_RNA) where: Base-Base interactions energy: -258.069 where: short stacking energy: -122.337 Base-Backbone interact. energy: 0.697 local terms energy: -135.958489 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -34.755 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: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -406.056489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.056489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.729277 (E_RNA) where: Base-Base interactions energy: -265.873 where: short stacking energy: -121.568 Base-Backbone interact. energy: -0.029 local terms energy: -140.826673 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -379.293485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.293485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.644323 (E_RNA) where: Base-Base interactions energy: -244.921 where: short stacking energy: -110.530 Base-Backbone interact. energy: -0.083 local terms energy: -134.640507 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -33.088 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: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -515.667330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.667330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.830832 (E_RNA) where: Base-Base interactions energy: -350.663 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.018 local terms energy: -165.149099 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -48.460 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: 111 Temperature: 0.950000 Total energy: -518.103693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.103693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.718272 (E_RNA) where: Base-Base interactions energy: -339.906 where: short stacking energy: -170.056 Base-Backbone interact. energy: -0.037 local terms energy: -178.775455 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -50.603 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: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -499.998721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.998721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.369906 (E_RNA) where: Base-Base interactions energy: -326.929 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.060 local terms energy: -173.380589 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -48.463 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: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -431.669557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.669557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.980588 (E_RNA) where: Base-Base interactions energy: -276.346 where: short stacking energy: -127.989 Base-Backbone interact. energy: 1.646 local terms energy: -157.280512 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -479.453951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.453951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.974196 (E_RNA) where: Base-Base interactions energy: -318.458 where: short stacking energy: -149.050 Base-Backbone interact. energy: -0.045 local terms energy: -161.470643 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.622 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: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -444.388892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.388892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.116075 (E_RNA) where: Base-Base interactions energy: -289.573 where: short stacking energy: -133.328 Base-Backbone interact. energy: 0.210 local terms energy: -155.752302 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -39.757 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: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -429.557642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.557642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.917401 (E_RNA) where: Base-Base interactions energy: -281.988 where: short stacking energy: -140.980 Base-Backbone interact. energy: -0.055 local terms energy: -147.874099 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -388.078362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.078362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.696996 (E_RNA) where: Base-Base interactions energy: -248.366 where: short stacking energy: -116.464 Base-Backbone interact. energy: 1.709 local terms energy: -142.039781 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -371.791251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.791251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.767501 (E_RNA) where: Base-Base interactions energy: -234.290 where: short stacking energy: -114.433 Base-Backbone interact. energy: -0.968 local terms energy: -137.508887 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -28.592 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: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -342.848459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.848459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.589966 (E_RNA) where: Base-Base interactions energy: -212.412 where: short stacking energy: -97.429 Base-Backbone interact. energy: -0.296 local terms energy: -131.881689 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -23.858 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: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -515.799815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.799815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.440433 (E_RNA) where: Base-Base interactions energy: -342.148 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.036 local terms energy: -174.256553 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -46.990 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: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -508.451687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.451687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.150708 (E_RNA) where: Base-Base interactions energy: -331.529 where: short stacking energy: -161.622 Base-Backbone interact. energy: 0.419 local terms energy: -178.041410 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -49.111 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: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -499.162255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.162255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.305664 (E_RNA) where: Base-Base interactions energy: -319.733 where: short stacking energy: -156.903 Base-Backbone interact. energy: 1.066 local terms energy: -180.639318 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -51.625 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: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -475.930517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.930517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.076646 (E_RNA) where: Base-Base interactions energy: -299.625 where: short stacking energy: -153.921 Base-Backbone interact. energy: 0.266 local terms energy: -176.717574 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -472.657925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.657925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.183945 (E_RNA) where: Base-Base interactions energy: -308.901 where: short stacking energy: -150.319 Base-Backbone interact. energy: -0.157 local terms energy: -164.126297 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -424.882115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.882115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.465558 (E_RNA) where: Base-Base interactions energy: -266.721 where: short stacking energy: -125.834 Base-Backbone interact. energy: -0.780 local terms energy: -157.964925 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -34.268 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: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -413.150973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.150973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.405292 (E_RNA) where: Base-Base interactions energy: -265.963 where: short stacking energy: -129.050 Base-Backbone interact. energy: -0.292 local terms energy: -147.150280 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -407.357820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.357820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.768911 (E_RNA) where: Base-Base interactions energy: -268.092 where: short stacking energy: -130.604 Base-Backbone interact. energy: -0.423 local terms energy: -140.253854 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -405.697587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.697587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.191376 (E_RNA) where: Base-Base interactions energy: -253.952 where: short stacking energy: -117.978 Base-Backbone interact. energy: -0.311 local terms energy: -151.928821 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -40.768 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: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -382.998033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.998033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.476787 (E_RNA) where: Base-Base interactions energy: -242.818 where: short stacking energy: -104.362 Base-Backbone interact. energy: -0.202 local terms energy: -140.457240 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -32.403 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: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -528.333912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.333912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.784256 (E_RNA) where: Base-Base interactions energy: -350.664 where: short stacking energy: -169.761 Base-Backbone interact. energy: -0.550 local terms energy: -177.570429 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -53.507 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: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -520.350628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.350628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.894316 (E_RNA) where: Base-Base interactions energy: -343.810 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.015 local terms energy: -177.068986 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -476.037789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.037789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.338057 (E_RNA) where: Base-Base interactions energy: -308.240 where: short stacking energy: -158.037 Base-Backbone interact. energy: -0.923 local terms energy: -167.175396 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -448.759278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.759278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.092778 (E_RNA) where: Base-Base interactions energy: -294.406 where: short stacking energy: -140.774 Base-Backbone interact. energy: 0.014 local terms energy: -154.700788 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -432.971844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.971844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.485571 (E_RNA) where: Base-Base interactions energy: -279.816 where: short stacking energy: -136.556 Base-Backbone interact. energy: -0.783 local terms energy: -152.886130 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -415.688313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.688313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.801990 (E_RNA) where: Base-Base interactions energy: -264.741 where: short stacking energy: -124.510 Base-Backbone interact. energy: -0.193 local terms energy: -150.868515 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -409.122667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.122667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.351098 (E_RNA) where: Base-Base interactions energy: -270.278 where: short stacking energy: -116.177 Base-Backbone interact. energy: -0.454 local terms energy: -138.619530 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -418.149595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.149595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.585686 (E_RNA) where: Base-Base interactions energy: -273.973 where: short stacking energy: -122.890 Base-Backbone interact. energy: -0.118 local terms energy: -144.494432 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -377.547004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.547004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.280196 (E_RNA) where: Base-Base interactions energy: -254.777 where: short stacking energy: -121.388 Base-Backbone interact. energy: -0.616 local terms energy: -122.886801 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -31.410 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: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -386.950027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.950027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.138520 (E_RNA) where: Base-Base interactions energy: -249.847 where: short stacking energy: -110.467 Base-Backbone interact. energy: -0.272 local terms energy: -137.019775 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -26.659 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: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -520.739756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.739756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.364569 (E_RNA) where: Base-Base interactions energy: -345.730 where: short stacking energy: -173.491 Base-Backbone interact. energy: -0.635 local terms energy: -174.999606 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -48.626 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: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -514.405168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.405168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.691791 (E_RNA) where: Base-Base interactions energy: -335.048 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.141 local terms energy: -179.502926 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -497.925185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.925185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.195011 (E_RNA) where: Base-Base interactions energy: -327.490 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.017 local terms energy: -170.688651 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -444.033972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.033972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.301609 (E_RNA) where: Base-Base interactions energy: -291.651 where: short stacking energy: -144.718 Base-Backbone interact. energy: -0.640 local terms energy: -152.010155 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -439.023481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.023481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.341145 (E_RNA) where: Base-Base interactions energy: -280.477 where: short stacking energy: -132.313 Base-Backbone interact. energy: 0.291 local terms energy: -159.154749 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -41.944 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: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -442.601299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.601299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.518262 (E_RNA) where: Base-Base interactions energy: -277.408 where: short stacking energy: -132.152 Base-Backbone interact. energy: -2.285 local terms energy: -163.824835 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -40.607 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: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -406.768699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.768699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.995039 (E_RNA) where: Base-Base interactions energy: -268.514 where: short stacking energy: -128.179 Base-Backbone interact. energy: -1.823 local terms energy: -136.657839 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -410.463009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.463009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.695710 (E_RNA) where: Base-Base interactions energy: -267.051 where: short stacking energy: -120.393 Base-Backbone interact. energy: -0.932 local terms energy: -142.712767 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -376.812540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.812540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.401849 (E_RNA) where: Base-Base interactions energy: -248.680 where: short stacking energy: -102.248 Base-Backbone interact. energy: -0.486 local terms energy: -128.235949 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -376.422937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.422937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.765175 (E_RNA) where: Base-Base interactions energy: -247.208 where: short stacking energy: -108.648 Base-Backbone interact. energy: -0.118 local terms energy: -129.439557 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -32.364 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: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -538.189678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.189678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.365406 (E_RNA) where: Base-Base interactions energy: -349.177 where: short stacking energy: -174.443 Base-Backbone interact. energy: -0.112 local terms energy: -189.076139 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -55.364 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -531.873724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.873724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.222910 (E_RNA) where: Base-Base interactions energy: -345.115 where: short stacking energy: -172.519 Base-Backbone interact. energy: -0.799 local terms energy: -186.308811 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -57.472 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: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -485.547099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.547099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.957801 (E_RNA) where: Base-Base interactions energy: -316.437 where: short stacking energy: -156.086 Base-Backbone interact. energy: 0.884 local terms energy: -170.403902 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -446.702322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.702322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.037961 (E_RNA) where: Base-Base interactions energy: -297.959 where: short stacking energy: -137.790 Base-Backbone interact. energy: -0.305 local terms energy: -148.774026 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -433.762817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.762817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.940025 (E_RNA) where: Base-Base interactions energy: -277.822 where: short stacking energy: -128.820 Base-Backbone interact. energy: -0.276 local terms energy: -155.841851 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -452.606712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.606712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.656527 (E_RNA) where: Base-Base interactions energy: -289.396 where: short stacking energy: -139.624 Base-Backbone interact. energy: -0.026 local terms energy: -163.234465 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -45.702 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: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -424.129384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.129384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.777952 (E_RNA) where: Base-Base interactions energy: -267.275 where: short stacking energy: -131.856 Base-Backbone interact. energy: -0.632 local terms energy: -156.871405 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -404.914533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.914533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.955706 (E_RNA) where: Base-Base interactions energy: -249.735 where: short stacking energy: -116.600 Base-Backbone interact. energy: -0.091 local terms energy: -156.129343 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -396.218825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.218825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.715493 (E_RNA) where: Base-Base interactions energy: -253.116 where: short stacking energy: -115.008 Base-Backbone interact. energy: -0.463 local terms energy: -143.136151 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -346.125005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.125005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.762857 (E_RNA) where: Base-Base interactions energy: -224.758 where: short stacking energy: -97.760 Base-Backbone interact. energy: -0.666 local terms energy: -121.339159 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -19.763 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: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -529.778516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.778516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.253919 (E_RNA) where: Base-Base interactions energy: -343.646 where: short stacking energy: -178.326 Base-Backbone interact. energy: -0.094 local terms energy: -186.514408 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -56.124 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: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -529.305053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.305053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.510988 (E_RNA) where: Base-Base interactions energy: -343.973 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.084 local terms energy: -185.453469 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -56.414 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -479.590161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.590161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.304260 (E_RNA) where: Base-Base interactions energy: -316.422 where: short stacking energy: -156.303 Base-Backbone interact. energy: -0.047 local terms energy: -163.835333 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -43.463 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: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -442.190722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.190722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.387643 (E_RNA) where: Base-Base interactions energy: -293.511 where: short stacking energy: -142.143 Base-Backbone interact. energy: -0.062 local terms energy: -148.814380 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -44.019 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: 116 Temperature: 1.100000 Total energy: -433.385147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.385147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.094802 (E_RNA) where: Base-Base interactions energy: -280.668 where: short stacking energy: -136.490 Base-Backbone interact. energy: -0.382 local terms energy: -153.044725 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -36.234 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: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -412.559715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.559715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.997440 (E_RNA) where: Base-Base interactions energy: -269.023 where: short stacking energy: -119.358 Base-Backbone interact. energy: -0.244 local terms energy: -143.730480 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -401.409679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.409679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.467230 (E_RNA) where: Base-Base interactions energy: -249.762 where: short stacking energy: -116.362 Base-Backbone interact. energy: -0.253 local terms energy: -151.451937 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -37.054 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: 116 Temperature: 1.250000 Total energy: -398.189849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.189849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.199836 (E_RNA) where: Base-Base interactions energy: -261.396 where: short stacking energy: -117.483 Base-Backbone interact. energy: -0.134 local terms energy: -136.669274 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -393.557085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.557085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.476699 (E_RNA) where: Base-Base interactions energy: -250.028 where: short stacking energy: -112.193 Base-Backbone interact. energy: -1.372 local terms energy: -144.076085 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -344.534261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.534261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.841526 (E_RNA) where: Base-Base interactions energy: -237.335 where: short stacking energy: -109.765 Base-Backbone interact. energy: -0.346 local terms energy: -109.160623 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -532.259501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.259501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.522044 (E_RNA) where: Base-Base interactions energy: -353.052 where: short stacking energy: -175.751 Base-Backbone interact. energy: -0.994 local terms energy: -178.476043 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -53.874 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -515.936832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.936832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.617624 (E_RNA) where: Base-Base interactions energy: -349.554 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.105 local terms energy: -166.958383 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -51.103 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: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -456.433164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.433164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.678994 (E_RNA) where: Base-Base interactions energy: -294.537 where: short stacking energy: -144.323 Base-Backbone interact. energy: -0.072 local terms energy: -162.069808 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -39.639 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: 117 Temperature: 1.050000 Total energy: -447.233429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.233429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.511921 (E_RNA) where: Base-Base interactions energy: -282.757 where: short stacking energy: -134.826 Base-Backbone interact. energy: 1.927 local terms energy: -166.681493 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -436.961327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.961327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.249303 (E_RNA) where: Base-Base interactions energy: -271.776 where: short stacking energy: -124.911 Base-Backbone interact. energy: 0.840 local terms energy: -166.313489 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -40.119 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: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -442.736455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.736455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.802662 (E_RNA) where: Base-Base interactions energy: -296.003 where: short stacking energy: -126.250 Base-Backbone interact. energy: -0.936 local terms energy: -145.863461 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -394.521157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.521157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.638916 (E_RNA) where: Base-Base interactions energy: -254.107 where: short stacking energy: -119.788 Base-Backbone interact. energy: -0.784 local terms energy: -139.747946 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -376.583660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.583660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.117318 (E_RNA) where: Base-Base interactions energy: -250.012 where: short stacking energy: -112.529 Base-Backbone interact. energy: -0.377 local terms energy: -126.728403 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -385.316850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.316850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.633495 (E_RNA) where: Base-Base interactions energy: -246.131 where: short stacking energy: -111.523 Base-Backbone interact. energy: -0.250 local terms energy: -139.251766 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -337.275317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.275317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.832114 (E_RNA) where: Base-Base interactions energy: -220.944 where: short stacking energy: -88.081 Base-Backbone interact. energy: 0.829 local terms energy: -117.716728 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -17.231 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: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -520.653799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.653799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.997360 (E_RNA) where: Base-Base interactions energy: -330.451 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.068 local terms energy: -190.478473 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -54.296 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -504.434300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.434300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.138907 (E_RNA) where: Base-Base interactions energy: -327.843 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.040 local terms energy: -177.255841 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -474.694084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.694084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.855160 (E_RNA) where: Base-Base interactions energy: -301.629 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.880 local terms energy: -173.346395 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -450.846779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.846779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.234530 (E_RNA) where: Base-Base interactions energy: -289.007 where: short stacking energy: -140.215 Base-Backbone interact. energy: -0.355 local terms energy: -161.872874 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -434.821583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.821583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.079895 (E_RNA) where: Base-Base interactions energy: -284.082 where: short stacking energy: -140.494 Base-Backbone interact. energy: -1.284 local terms energy: -149.713221 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -40.545 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: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -414.377362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.377362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.744272 (E_RNA) where: Base-Base interactions energy: -269.251 where: short stacking energy: -113.270 Base-Backbone interact. energy: -0.493 local terms energy: -144.999920 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -33.698 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: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -410.545496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.545496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.070347 (E_RNA) where: Base-Base interactions energy: -263.376 where: short stacking energy: -124.483 Base-Backbone interact. energy: -0.357 local terms energy: -147.336731 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -384.613678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.613678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.096378 (E_RNA) where: Base-Base interactions energy: -247.498 where: short stacking energy: -113.399 Base-Backbone interact. energy: -0.076 local terms energy: -137.522950 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -36.207 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: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -370.715232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.715232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.104372 (E_RNA) where: Base-Base interactions energy: -242.744 where: short stacking energy: -110.143 Base-Backbone interact. energy: 0.264 local terms energy: -128.623886 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -28.675 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: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -381.844788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.844788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.501598 (E_RNA) where: Base-Base interactions energy: -239.338 where: short stacking energy: -116.689 Base-Backbone interact. energy: -0.036 local terms energy: -143.127657 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -31.357 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: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -532.789677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.789677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.359309 (E_RNA) where: Base-Base interactions energy: -347.707 where: short stacking energy: -175.271 Base-Backbone interact. energy: -0.030 local terms energy: -185.622629 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -51.749 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: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -539.228667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.228667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.839891 (E_RNA) where: Base-Base interactions energy: -346.259 where: short stacking energy: -174.520 Base-Backbone interact. energy: -0.002 local terms energy: -193.578010 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -57.920 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: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -481.975146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.975146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.391376 (E_RNA) where: Base-Base interactions energy: -309.486 where: short stacking energy: -151.112 Base-Backbone interact. energy: -0.136 local terms energy: -172.768441 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -43.813 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: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -451.832270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.832270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.258985 (E_RNA) where: Base-Base interactions energy: -294.149 where: short stacking energy: -141.565 Base-Backbone interact. energy: 0.720 local terms energy: -158.829722 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -444.107038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.107038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.772236 (E_RNA) where: Base-Base interactions energy: -300.799 where: short stacking energy: -150.981 Base-Backbone interact. energy: -0.518 local terms energy: -143.454732 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -44.044 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: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -425.272085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.272085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.607456 (E_RNA) where: Base-Base interactions energy: -270.667 where: short stacking energy: -122.618 Base-Backbone interact. energy: 0.712 local terms energy: -155.652498 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -417.131308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.131308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.830801 (E_RNA) where: Base-Base interactions energy: -275.644 where: short stacking energy: -131.213 Base-Backbone interact. energy: -0.258 local terms energy: -141.928313 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -34.923 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: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -385.145525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.145525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.629806 (E_RNA) where: Base-Base interactions energy: -239.491 where: short stacking energy: -107.377 Base-Backbone interact. energy: -0.210 local terms energy: -145.929300 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -369.343391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.343391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.833428 (E_RNA) where: Base-Base interactions energy: -238.989 where: short stacking energy: -100.489 Base-Backbone interact. energy: -0.610 local terms energy: -130.234359 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -365.930788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.930788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.729165 (E_RNA) where: Base-Base interactions energy: -240.663 where: short stacking energy: -105.610 Base-Backbone interact. energy: 0.041 local terms energy: -126.106912 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -30.403 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: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -537.986622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.986622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.610035 (E_RNA) where: Base-Base interactions energy: -342.326 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.011 local terms energy: -196.272945 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -56.552 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: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -519.766208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.766208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.216754 (E_RNA) where: Base-Base interactions energy: -333.118 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.001 local terms energy: -187.097197 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -51.154 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: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -468.808341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.808341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.073614 (E_RNA) where: Base-Base interactions energy: -311.127 where: short stacking energy: -155.038 Base-Backbone interact. energy: -0.918 local terms energy: -157.028021 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -44.552 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: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -450.966719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.966719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.566251 (E_RNA) where: Base-Base interactions energy: -292.534 where: short stacking energy: -139.409 Base-Backbone interact. energy: -0.124 local terms energy: -158.907861 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -37.827 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: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -454.614777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.614777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.466405 (E_RNA) where: Base-Base interactions energy: -289.129 where: short stacking energy: -130.184 Base-Backbone interact. energy: -1.486 local terms energy: -164.851184 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -44.040 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: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -426.347115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.347115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.664953 (E_RNA) where: Base-Base interactions energy: -286.249 where: short stacking energy: -133.814 Base-Backbone interact. energy: -0.177 local terms energy: -140.238367 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -401.957400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.957400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.555326 (E_RNA) where: Base-Base interactions energy: -259.936 where: short stacking energy: -126.195 Base-Backbone interact. energy: -0.190 local terms energy: -142.429526 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -396.065162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.065162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.334136 (E_RNA) where: Base-Base interactions energy: -249.227 where: short stacking energy: -116.776 Base-Backbone interact. energy: 1.153 local terms energy: -148.259528 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -29.384 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: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -359.233336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.233336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.681742 (E_RNA) where: Base-Base interactions energy: -234.375 where: short stacking energy: -116.454 Base-Backbone interact. energy: 0.329 local terms energy: -125.635479 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -30.026 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: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -344.298174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.298174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.575720 (E_RNA) where: Base-Base interactions energy: -228.350 where: short stacking energy: -95.223 Base-Backbone interact. energy: -0.475 local terms energy: -115.751273 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -20.051 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: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -510.050308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.050308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.434453 (E_RNA) where: Base-Base interactions energy: -322.448 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.302 local terms energy: -187.685303 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -49.434 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: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -520.336899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.336899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.424367 (E_RNA) where: Base-Base interactions energy: -329.682 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.010 local terms energy: -190.732502 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -53.988 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -454.264725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.264725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.508848 (E_RNA) where: Base-Base interactions energy: -295.621 where: short stacking energy: -151.493 Base-Backbone interact. energy: -0.233 local terms energy: -158.654781 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -454.394882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.394882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.737060 (E_RNA) where: Base-Base interactions energy: -300.448 where: short stacking energy: -148.331 Base-Backbone interact. energy: -0.781 local terms energy: -153.507164 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -46.769 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: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -435.277054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.277054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.611272 (E_RNA) where: Base-Base interactions energy: -294.130 where: short stacking energy: -140.625 Base-Backbone interact. energy: -0.089 local terms energy: -141.392615 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -12.441 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -42.855 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: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -416.125949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.125949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.203788 (E_RNA) where: Base-Base interactions energy: -261.553 where: short stacking energy: -127.353 Base-Backbone interact. energy: -0.233 local terms energy: -155.417278 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -41.078 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: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -401.038049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.038049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.383173 (E_RNA) where: Base-Base interactions energy: -264.635 where: short stacking energy: -118.174 Base-Backbone interact. energy: 4.025 local terms energy: -140.773304 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -395.718663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.718663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.233292 (E_RNA) where: Base-Base interactions energy: -255.840 where: short stacking energy: -120.777 Base-Backbone interact. energy: -0.470 local terms energy: -139.922936 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -353.830586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.830586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.433536 (E_RNA) where: Base-Base interactions energy: -227.297 where: short stacking energy: -91.828 Base-Backbone interact. energy: 0.296 local terms energy: -127.432202 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -26.886 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: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -374.453114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.453114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.009312 (E_RNA) where: Base-Base interactions energy: -240.201 where: short stacking energy: -104.138 Base-Backbone interact. energy: -0.597 local terms energy: -134.212125 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -537.297084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.297084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.564127 (E_RNA) where: Base-Base interactions energy: -355.176 where: short stacking energy: -183.320 Base-Backbone interact. energy: 0.509 local terms energy: -182.896640 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -54.489 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -507.304159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.304159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.903168 (E_RNA) where: Base-Base interactions energy: -330.092 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.605 local terms energy: -177.207042 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.719 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: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -470.832698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.832698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.145516 (E_RNA) where: Base-Base interactions energy: -303.141 where: short stacking energy: -146.753 Base-Backbone interact. energy: -0.306 local terms energy: -167.698814 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -449.545937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.545937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.089352 (E_RNA) where: Base-Base interactions energy: -287.339 where: short stacking energy: -131.776 Base-Backbone interact. energy: -0.387 local terms energy: -162.363757 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -36.068 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: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -425.918711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.918711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.320840 (E_RNA) where: Base-Base interactions energy: -270.970 where: short stacking energy: -126.973 Base-Backbone interact. energy: -0.138 local terms energy: -155.212589 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -37.969 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: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -441.206653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.206653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.542808 (E_RNA) where: Base-Base interactions energy: -285.567 where: short stacking energy: -144.201 Base-Backbone interact. energy: -0.046 local terms energy: -155.929450 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -46.233 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: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -401.795724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.795724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.917056 (E_RNA) where: Base-Base interactions energy: -253.861 where: short stacking energy: -116.296 Base-Backbone interact. energy: 0.182 local terms energy: -148.238206 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -32.143 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: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -381.644922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.644922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.414441 (E_RNA) where: Base-Base interactions energy: -245.451 where: short stacking energy: -115.067 Base-Backbone interact. energy: -0.008 local terms energy: -136.955377 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -29.335 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: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -349.971658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.971658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.224409 (E_RNA) where: Base-Base interactions energy: -232.514 where: short stacking energy: -94.601 Base-Backbone interact. energy: -0.641 local terms energy: -117.070007 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -19.690 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -361.084173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.084173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.750663 (E_RNA) where: Base-Base interactions energy: -240.286 where: short stacking energy: -109.540 Base-Backbone interact. energy: -0.070 local terms energy: -121.394275 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -32.110 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: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -533.042380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.042380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.382329 (E_RNA) where: Base-Base interactions energy: -344.355 where: short stacking energy: -181.281 Base-Backbone interact. energy: -0.069 local terms energy: -188.958281 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -54.824 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -495.140984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.140984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.630746 (E_RNA) where: Base-Base interactions energy: -321.376 where: short stacking energy: -145.725 Base-Backbone interact. energy: -2.248 local terms energy: -172.006631 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -48.837 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: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -477.437415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.437415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.019863 (E_RNA) where: Base-Base interactions energy: -310.133 where: short stacking energy: -145.952 Base-Backbone interact. energy: 1.927 local terms energy: -169.813704 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -44.458 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: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -475.436501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.436501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.937988 (E_RNA) where: Base-Base interactions energy: -306.473 where: short stacking energy: -150.025 Base-Backbone interact. energy: 2.055 local terms energy: -171.519182 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -426.734383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.734383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.813019 (E_RNA) where: Base-Base interactions energy: -274.786 where: short stacking energy: -126.038 Base-Backbone interact. energy: -0.354 local terms energy: -151.673865 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -423.009409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.009409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.436770 (E_RNA) where: Base-Base interactions energy: -270.437 where: short stacking energy: -125.150 Base-Backbone interact. energy: 1.890 local terms energy: -154.890256 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -31.295 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: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -412.650581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.650581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.943773 (E_RNA) where: Base-Base interactions energy: -271.663 where: short stacking energy: -109.421 Base-Backbone interact. energy: 1.139 local terms energy: -142.420193 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -28.671 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -395.795917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.795917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.789874 (E_RNA) where: Base-Base interactions energy: -252.573 where: short stacking energy: -119.344 Base-Backbone interact. energy: 0.170 local terms energy: -144.386614 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -32.269 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: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -343.551954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.551954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.866595 (E_RNA) where: Base-Base interactions energy: -223.840 where: short stacking energy: -97.369 Base-Backbone interact. energy: 1.432 local terms energy: -121.458980 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -372.173806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.173806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.875631 (E_RNA) where: Base-Base interactions energy: -242.799 where: short stacking energy: -105.864 Base-Backbone interact. energy: -0.955 local terms energy: -129.121019 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -28.833 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: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -534.040688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.040688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.134168 (E_RNA) where: Base-Base interactions energy: -347.189 where: short stacking energy: -174.594 Base-Backbone interact. energy: -0.003 local terms energy: -186.941650 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -58.320 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: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -486.723175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.723175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.005626 (E_RNA) where: Base-Base interactions energy: -310.482 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.593 local terms energy: -175.929746 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -470.361737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.361737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.761165 (E_RNA) where: Base-Base interactions energy: -296.578 where: short stacking energy: -150.230 Base-Backbone interact. energy: -0.243 local terms energy: -173.940479 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -460.372158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.372158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.756959 (E_RNA) where: Base-Base interactions energy: -299.039 where: short stacking energy: -142.244 Base-Backbone interact. energy: 0.008 local terms energy: -161.726169 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -446.835637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.835637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.943774 (E_RNA) where: Base-Base interactions energy: -291.494 where: short stacking energy: -140.368 Base-Backbone interact. energy: -0.583 local terms energy: -154.866267 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -419.856054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.856054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.645637 (E_RNA) where: Base-Base interactions energy: -260.885 where: short stacking energy: -116.081 Base-Backbone interact. energy: 0.582 local terms energy: -160.342452 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -33.767 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: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -417.840948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.840948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.864449 (E_RNA) where: Base-Base interactions energy: -262.245 where: short stacking energy: -121.656 Base-Backbone interact. energy: 0.377 local terms energy: -155.996462 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -401.227889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.227889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.291682 (E_RNA) where: Base-Base interactions energy: -251.883 where: short stacking energy: -115.542 Base-Backbone interact. energy: -0.026 local terms energy: -149.382495 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -37.015 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: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -368.812455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.812455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.398218 (E_RNA) where: Base-Base interactions energy: -222.197 where: short stacking energy: -97.873 Base-Backbone interact. energy: -0.410 local terms energy: -146.791136 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -323.563936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.563936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.538626 (E_RNA) where: Base-Base interactions energy: -196.867 where: short stacking energy: -84.261 Base-Backbone interact. energy: -0.343 local terms energy: -128.328619 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -525.055232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.055232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.480444 (E_RNA) where: Base-Base interactions energy: -337.665 where: short stacking energy: -169.964 Base-Backbone interact. energy: 0.153 local terms energy: -187.968088 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -56.583 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: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -467.743614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.743614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.529123 (E_RNA) where: Base-Base interactions energy: -297.522 where: short stacking energy: -147.168 Base-Backbone interact. energy: -0.090 local terms energy: -170.917473 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -42.945 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: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -471.971720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.971720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.182973 (E_RNA) where: Base-Base interactions energy: -308.446 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.554 local terms energy: -163.182914 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -461.094027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.094027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.181160 (E_RNA) where: Base-Base interactions energy: -288.226 where: short stacking energy: -134.612 Base-Backbone interact. energy: 0.360 local terms energy: -173.315238 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -47.085 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: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -439.929258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.929258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.240017 (E_RNA) where: Base-Base interactions energy: -280.103 where: short stacking energy: -129.337 Base-Backbone interact. energy: -0.182 local terms energy: -159.955432 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -407.609838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.609838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.114993 (E_RNA) where: Base-Base interactions energy: -272.211 where: short stacking energy: -128.495 Base-Backbone interact. energy: -0.644 local terms energy: -135.260464 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -414.189384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.189384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.478692 (E_RNA) where: Base-Base interactions energy: -262.532 where: short stacking energy: -124.742 Base-Backbone interact. energy: 0.013 local terms energy: -151.959437 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -390.204613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.204613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.273990 (E_RNA) where: Base-Base interactions energy: -256.844 where: short stacking energy: -120.091 Base-Backbone interact. energy: 0.928 local terms energy: -134.357078 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -365.500115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.500115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.967861 (E_RNA) where: Base-Base interactions energy: -226.959 where: short stacking energy: -92.896 Base-Backbone interact. energy: -0.153 local terms energy: -138.855337 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -23.521 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: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -344.171548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.171548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.010495 (E_RNA) where: Base-Base interactions energy: -235.416 where: short stacking energy: -95.015 Base-Backbone interact. energy: 0.146 local terms energy: -109.740041 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -17.257 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: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -530.458911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.458911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.736172 (E_RNA) where: Base-Base interactions energy: -348.500 where: short stacking energy: -167.875 Base-Backbone interact. energy: 0.528 local terms energy: -182.763624 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -49.804 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: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -461.850081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.850081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.109137 (E_RNA) where: Base-Base interactions energy: -304.506 where: short stacking energy: -138.104 Base-Backbone interact. energy: 2.248 local terms energy: -159.850971 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -36.226 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: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -474.353820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.353820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.627186 (E_RNA) where: Base-Base interactions energy: -301.380 where: short stacking energy: -148.934 Base-Backbone interact. energy: -0.014 local terms energy: -173.233412 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -45.808 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: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -463.623864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.623864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.992423 (E_RNA) where: Base-Base interactions energy: -301.468 where: short stacking energy: -142.595 Base-Backbone interact. energy: 0.701 local terms energy: -163.224759 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -39.060 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: 126 Temperature: 1.100000 Total energy: -423.454165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.454165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.039505 (E_RNA) where: Base-Base interactions energy: -261.498 where: short stacking energy: -123.333 Base-Backbone interact. energy: -0.216 local terms energy: -162.325788 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -32.442 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: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -424.376862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.376862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.821756 (E_RNA) where: Base-Base interactions energy: -273.053 where: short stacking energy: -129.269 Base-Backbone interact. energy: -0.155 local terms energy: -151.613325 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -33.810 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: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -401.524426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.524426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.054138 (E_RNA) where: Base-Base interactions energy: -269.265 where: short stacking energy: -125.749 Base-Backbone interact. energy: -0.371 local terms energy: -132.418610 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -30.061 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: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -397.755206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.755206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.422711 (E_RNA) where: Base-Base interactions energy: -255.377 where: short stacking energy: -122.703 Base-Backbone interact. energy: -0.573 local terms energy: -142.472759 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -27.678 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: 126 Temperature: 1.300000 Total energy: -377.292419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.292419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.716805 (E_RNA) where: Base-Base interactions energy: -251.138 where: short stacking energy: -120.805 Base-Backbone interact. energy: 5.811 local terms energy: -132.389770 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -29.985 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: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -321.449434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.449434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.712329 (E_RNA) where: Base-Base interactions energy: -209.065 where: short stacking energy: -84.990 Base-Backbone interact. energy: 2.223 local terms energy: -114.870585 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -14.343 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: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -527.596423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.596423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.932599 (E_RNA) where: Base-Base interactions energy: -345.367 where: short stacking energy: -172.990 Base-Backbone interact. energy: 0.078 local terms energy: -182.644212 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -53.029 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: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -486.552704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.552704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.751133 (E_RNA) where: Base-Base interactions energy: -306.666 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.225 local terms energy: -179.859863 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -45.881 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: 127 Temperature: 1.000000 Total energy: -445.102054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.102054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.602040 (E_RNA) where: Base-Base interactions energy: -289.349 where: short stacking energy: -146.186 Base-Backbone interact. energy: -0.145 local terms energy: -156.107504 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -468.567855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.567855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.835999 (E_RNA) where: Base-Base interactions energy: -308.400 where: short stacking energy: -144.433 Base-Backbone interact. energy: -0.798 local terms energy: -159.638364 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -47.947 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: 127 Temperature: 1.100000 Total energy: -438.050566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.050566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.477085 (E_RNA) where: Base-Base interactions energy: -280.214 where: short stacking energy: -136.671 Base-Backbone interact. energy: -0.011 local terms energy: -158.251428 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -416.335096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.335096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.904158 (E_RNA) where: Base-Base interactions energy: -260.874 where: short stacking energy: -131.854 Base-Backbone interact. energy: -0.572 local terms energy: -155.458760 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -35.441 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: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -409.406795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.406795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.154662 (E_RNA) where: Base-Base interactions energy: -255.638 where: short stacking energy: -117.030 Base-Backbone interact. energy: -0.810 local terms energy: -153.706561 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -31.504 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: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -405.616574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.616574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.072142 (E_RNA) where: Base-Base interactions energy: -272.453 where: short stacking energy: -123.456 Base-Backbone interact. energy: 0.590 local terms energy: -134.208766 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -385.365080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.365080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.886035 (E_RNA) where: Base-Base interactions energy: -240.146 where: short stacking energy: -107.521 Base-Backbone interact. energy: 2.334 local terms energy: -148.073362 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -364.185535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.185535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.630750 (E_RNA) where: Base-Base interactions energy: -236.855 where: short stacking energy: -99.974 Base-Backbone interact. energy: -0.554 local terms energy: -127.222547 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -22.536 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: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -526.733956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.733956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.940679 (E_RNA) where: Base-Base interactions energy: -345.391 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.043 local terms energy: -181.506166 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -52.225 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: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -467.189762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.189762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.789606 (E_RNA) where: Base-Base interactions energy: -288.588 where: short stacking energy: -146.850 Base-Backbone interact. energy: -0.128 local terms energy: -179.074012 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -465.229214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.229214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.670508 (E_RNA) where: Base-Base interactions energy: -301.599 where: short stacking energy: -135.666 Base-Backbone interact. energy: -0.850 local terms energy: -163.221773 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -441.200081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.200081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.726485 (E_RNA) where: Base-Base interactions energy: -273.944 where: short stacking energy: -133.405 Base-Backbone interact. energy: -0.261 local terms energy: -167.520911 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -41.231 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: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -423.278933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.278933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.746110 (E_RNA) where: Base-Base interactions energy: -274.563 where: short stacking energy: -127.863 Base-Backbone interact. energy: -0.354 local terms energy: -148.828611 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -34.647 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: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -436.500128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.500128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.739534 (E_RNA) where: Base-Base interactions energy: -285.544 where: short stacking energy: -135.942 Base-Backbone interact. energy: -1.005 local terms energy: -150.190538 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -427.626006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.626006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.034834 (E_RNA) where: Base-Base interactions energy: -280.419 where: short stacking energy: -140.134 Base-Backbone interact. energy: -0.132 local terms energy: -147.483858 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -41.540 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: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -396.850512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.850512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.366785 (E_RNA) where: Base-Base interactions energy: -258.801 where: short stacking energy: -109.709 Base-Backbone interact. energy: -0.304 local terms energy: -138.261642 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -350.172834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.172834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.488909 (E_RNA) where: Base-Base interactions energy: -235.871 where: short stacking energy: -104.776 Base-Backbone interact. energy: -1.076 local terms energy: -113.541748 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -20.159 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: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -372.298935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.298935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.197743 (E_RNA) where: Base-Base interactions energy: -248.495 where: short stacking energy: -106.890 Base-Backbone interact. energy: 1.032 local terms energy: -125.734232 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -29.543 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: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -512.175370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.175370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.757401 (E_RNA) where: Base-Base interactions energy: -327.162 where: short stacking energy: -156.077 Base-Backbone interact. energy: -0.648 local terms energy: -184.947438 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -509.366387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.366387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.114731 (E_RNA) where: Base-Base interactions energy: -331.207 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.904 local terms energy: -178.004127 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -51.043 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: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -449.847486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.847486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.923161 (E_RNA) where: Base-Base interactions energy: -284.508 where: short stacking energy: -131.022 Base-Backbone interact. energy: -0.102 local terms energy: -165.312787 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -35.833 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: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -442.397791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.397791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.898707 (E_RNA) where: Base-Base interactions energy: -286.076 where: short stacking energy: -135.339 Base-Backbone interact. energy: -0.232 local terms energy: -156.590039 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -430.071914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.071914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.607574 (E_RNA) where: Base-Base interactions energy: -269.605 where: short stacking energy: -120.711 Base-Backbone interact. energy: -0.096 local terms energy: -160.906023 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -33.402 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: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -427.518759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.518759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.723790 (E_RNA) where: Base-Base interactions energy: -281.333 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.091 local terms energy: -146.299509 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -33.275 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: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -400.863699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.863699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.283724 (E_RNA) where: Base-Base interactions energy: -262.416 where: short stacking energy: -122.673 Base-Backbone interact. energy: 0.648 local terms energy: -139.515130 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -402.667457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.667457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.804631 (E_RNA) where: Base-Base interactions energy: -257.435 where: short stacking energy: -120.508 Base-Backbone interact. energy: -0.173 local terms energy: -145.196319 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -40.205 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: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -339.764306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.764306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.344736 (E_RNA) where: Base-Base interactions energy: -219.690 where: short stacking energy: -92.093 Base-Backbone interact. energy: 0.063 local terms energy: -124.718457 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -377.417791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.417791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.361206 (E_RNA) where: Base-Base interactions energy: -256.714 where: short stacking energy: -106.454 Base-Backbone interact. energy: -0.553 local terms energy: -121.094767 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -27.389 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: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -524.178747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.178747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.621002 (E_RNA) where: Base-Base interactions energy: -343.518 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.961 local terms energy: -180.142378 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -501.568656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.568656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.391151 (E_RNA) where: Base-Base interactions energy: -328.382 where: short stacking energy: -152.308 Base-Backbone interact. energy: 3.703 local terms energy: -177.711657 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -49.968 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: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -459.013844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.013844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.379157 (E_RNA) where: Base-Base interactions energy: -296.137 where: short stacking energy: -142.130 Base-Backbone interact. energy: -0.324 local terms energy: -162.918425 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -43.718 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: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -438.167501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.167501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.731876 (E_RNA) where: Base-Base interactions energy: -273.759 where: short stacking energy: -136.374 Base-Backbone interact. energy: -0.093 local terms energy: -164.880612 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -434.392461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.392461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.495496 (E_RNA) where: Base-Base interactions energy: -288.391 where: short stacking energy: -137.435 Base-Backbone interact. energy: -0.066 local terms energy: -146.039228 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -427.506782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.506782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.774046 (E_RNA) where: Base-Base interactions energy: -278.180 where: short stacking energy: -130.924 Base-Backbone interact. energy: 1.635 local terms energy: -151.228908 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -385.946068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.946068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.173729 (E_RNA) where: Base-Base interactions energy: -241.570 where: short stacking energy: -100.359 Base-Backbone interact. energy: -1.416 local terms energy: -143.187033 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -396.608047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.608047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.204942 (E_RNA) where: Base-Base interactions energy: -262.638 where: short stacking energy: -127.323 Base-Backbone interact. energy: -1.302 local terms energy: -133.265209 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -398.673695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.673695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.182991 (E_RNA) where: Base-Base interactions energy: -255.209 where: short stacking energy: -128.254 Base-Backbone interact. energy: -0.407 local terms energy: -143.567133 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -37.104 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: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -348.176817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.176817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.800090 (E_RNA) where: Base-Base interactions energy: -217.594 where: short stacking energy: -98.808 Base-Backbone interact. energy: -0.179 local terms energy: -131.026832 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -30.835 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: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -515.993498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.993498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.517807 (E_RNA) where: Base-Base interactions energy: -336.986 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.312 local terms energy: -179.218982 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -52.018 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: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -498.397240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.397240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.738263 (E_RNA) where: Base-Base interactions energy: -340.061 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.656 local terms energy: -158.021192 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -45.255 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: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -442.216101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.216101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.722667 (E_RNA) where: Base-Base interactions energy: -284.789 where: short stacking energy: -133.476 Base-Backbone interact. energy: 2.604 local terms energy: -160.537747 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -39.485 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: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -444.278387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.278387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.594058 (E_RNA) where: Base-Base interactions energy: -289.126 where: short stacking energy: -131.834 Base-Backbone interact. energy: -0.297 local terms energy: -155.171646 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -453.173418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.173418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.415066 (E_RNA) where: Base-Base interactions energy: -294.126 where: short stacking energy: -138.093 Base-Backbone interact. energy: -0.604 local terms energy: -158.684934 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -423.391241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.391241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.809968 (E_RNA) where: Base-Base interactions energy: -282.488 where: short stacking energy: -131.212 Base-Backbone interact. energy: 0.797 local terms energy: -142.118724 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -398.510138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.510138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.704583 (E_RNA) where: Base-Base interactions energy: -251.499 where: short stacking energy: -111.175 Base-Backbone interact. energy: -0.373 local terms energy: -146.832973 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -399.497563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.497563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.046406 (E_RNA) where: Base-Base interactions energy: -259.188 where: short stacking energy: -119.629 Base-Backbone interact. energy: -0.469 local terms energy: -140.388989 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -390.392760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.392760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.334424 (E_RNA) where: Base-Base interactions energy: -257.407 where: short stacking energy: -114.564 Base-Backbone interact. energy: -0.729 local terms energy: -133.198190 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -324.114546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.114546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.279359 (E_RNA) where: Base-Base interactions energy: -207.897 where: short stacking energy: -88.119 Base-Backbone interact. energy: -0.310 local terms energy: -117.072810 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -13.258 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: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -518.005480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.005480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.533343 (E_RNA) where: Base-Base interactions energy: -334.928 where: short stacking energy: -168.028 Base-Backbone interact. energy: -0.012 local terms energy: -183.593862 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -49.286 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: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -482.563728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.563728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.605234 (E_RNA) where: Base-Base interactions energy: -316.140 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.386 local terms energy: -166.078655 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.996 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: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -460.640883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.640883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.771851 (E_RNA) where: Base-Base interactions energy: -299.409 where: short stacking energy: -144.179 Base-Backbone interact. energy: 0.163 local terms energy: -161.525519 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -457.272641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.272641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.512063 (E_RNA) where: Base-Base interactions energy: -303.079 where: short stacking energy: -149.477 Base-Backbone interact. energy: -0.051 local terms energy: -154.381414 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -445.348779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.348779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.247564 (E_RNA) where: Base-Base interactions energy: -294.638 where: short stacking energy: -142.428 Base-Backbone interact. energy: -0.067 local terms energy: -151.543024 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -37.448 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: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -446.787337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.787337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.243973 (E_RNA) where: Base-Base interactions energy: -286.401 where: short stacking energy: -138.311 Base-Backbone interact. energy: -0.403 local terms energy: -160.440682 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -42.426 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: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -400.019865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.019865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.172926 (E_RNA) where: Base-Base interactions energy: -263.051 where: short stacking energy: -128.999 Base-Backbone interact. energy: -0.019 local terms energy: -137.103111 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -34.587 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: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -402.812594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.812594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.677257 (E_RNA) where: Base-Base interactions energy: -256.922 where: short stacking energy: -120.890 Base-Backbone interact. energy: -0.292 local terms energy: -146.463129 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -389.995733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.995733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.387574 (E_RNA) where: Base-Base interactions energy: -251.194 where: short stacking energy: -112.627 Base-Backbone interact. energy: 0.316 local terms energy: -139.509781 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -327.839673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.839673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.819790 (E_RNA) where: Base-Base interactions energy: -201.030 where: short stacking energy: -83.008 Base-Backbone interact. energy: -0.138 local terms energy: -128.652362 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -23.341 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: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -518.322306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.322306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.245657 (E_RNA) where: Base-Base interactions energy: -337.739 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.172 local terms energy: -181.334766 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -52.867 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -495.797851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.797851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.163647 (E_RNA) where: Base-Base interactions energy: -319.549 where: short stacking energy: -134.111 Base-Backbone interact. energy: -2.651 local terms energy: -173.964101 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -431.555178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.555178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.609156 (E_RNA) where: Base-Base interactions energy: -278.380 where: short stacking energy: -140.508 Base-Backbone interact. energy: 1.606 local terms energy: -154.835357 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -454.494748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.494748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.837888 (E_RNA) where: Base-Base interactions energy: -294.860 where: short stacking energy: -138.359 Base-Backbone interact. energy: -1.008 local terms energy: -158.969387 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -43.015 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: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -447.865869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.865869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.424705 (E_RNA) where: Base-Base interactions energy: -287.351 where: short stacking energy: -126.978 Base-Backbone interact. energy: 0.903 local terms energy: -161.976803 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -37.779 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: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -410.604515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.604515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.904830 (E_RNA) where: Base-Base interactions energy: -267.697 where: short stacking energy: -129.321 Base-Backbone interact. energy: -0.288 local terms energy: -142.919355 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -427.802597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.802597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.171946 (E_RNA) where: Base-Base interactions energy: -276.781 where: short stacking energy: -126.073 Base-Backbone interact. energy: -0.027 local terms energy: -151.363091 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -42.454 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: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -399.357103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.357103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.599082 (E_RNA) where: Base-Base interactions energy: -265.578 where: short stacking energy: -111.902 Base-Backbone interact. energy: -0.246 local terms energy: -133.774719 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -29.651 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: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -385.767974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.767974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.312519 (E_RNA) where: Base-Base interactions energy: -256.613 where: short stacking energy: -103.501 Base-Backbone interact. energy: -0.258 local terms energy: -129.441854 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -32.008 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: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -368.855774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.855774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.234071 (E_RNA) where: Base-Base interactions energy: -237.990 where: short stacking energy: -93.776 Base-Backbone interact. energy: -0.242 local terms energy: -131.002290 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -32.056 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: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -529.414478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.414478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.655590 (E_RNA) where: Base-Base interactions energy: -349.758 where: short stacking energy: -179.504 Base-Backbone interact. energy: -0.578 local terms energy: -179.319463 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -51.253 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -479.703811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.703811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.417523 (E_RNA) where: Base-Base interactions energy: -319.452 where: short stacking energy: -139.477 Base-Backbone interact. energy: -2.800 local terms energy: -158.165901 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -42.163 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: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -454.517038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.517038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.062816 (E_RNA) where: Base-Base interactions energy: -293.775 where: short stacking energy: -147.794 Base-Backbone interact. energy: -0.020 local terms energy: -161.267303 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -44.912 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: 134 Temperature: 1.050000 Total energy: -433.476750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.476750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.629037 (E_RNA) where: Base-Base interactions energy: -274.774 where: short stacking energy: -127.315 Base-Backbone interact. energy: -0.249 local terms energy: -158.605610 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -424.858620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.858620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.279206 (E_RNA) where: Base-Base interactions energy: -267.446 where: short stacking energy: -124.318 Base-Backbone interact. energy: -0.121 local terms energy: -157.711484 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -425.508018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.508018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.280469 (E_RNA) where: Base-Base interactions energy: -272.983 where: short stacking energy: -122.572 Base-Backbone interact. energy: -0.482 local terms energy: -152.815904 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -44.003 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: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -426.487842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.487842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.669568 (E_RNA) where: Base-Base interactions energy: -279.408 where: short stacking energy: -147.696 Base-Backbone interact. energy: -0.117 local terms energy: -147.144699 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -401.446031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.446031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.634806 (E_RNA) where: Base-Base interactions energy: -264.259 where: short stacking energy: -125.570 Base-Backbone interact. energy: -0.195 local terms energy: -137.179907 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -30.226 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: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -372.567572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.567572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.302356 (E_RNA) where: Base-Base interactions energy: -236.653 where: short stacking energy: -102.722 Base-Backbone interact. energy: 1.059 local terms energy: -137.708502 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -27.053 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -366.534777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.534777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.959287 (E_RNA) where: Base-Base interactions energy: -232.436 where: short stacking energy: -96.997 Base-Backbone interact. energy: -0.126 local terms energy: -134.396841 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -514.428857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.428857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.692797 (E_RNA) where: Base-Base interactions energy: -332.717 where: short stacking energy: -168.957 Base-Backbone interact. energy: 0.182 local terms energy: -182.157919 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.906 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: 135 Temperature: 0.950000 Total energy: -476.585983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.585983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.059541 (E_RNA) where: Base-Base interactions energy: -318.244 where: short stacking energy: -140.628 Base-Backbone interact. energy: -1.147 local terms energy: -157.669014 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -37.832 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: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -451.489083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.489083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.817541 (E_RNA) where: Base-Base interactions energy: -289.579 where: short stacking energy: -135.427 Base-Backbone interact. energy: -0.118 local terms energy: -162.120891 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -441.604641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.604641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.287275 (E_RNA) where: Base-Base interactions energy: -280.207 where: short stacking energy: -139.451 Base-Backbone interact. energy: -0.472 local terms energy: -161.608304 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -429.417909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.417909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.274515 (E_RNA) where: Base-Base interactions energy: -290.849 where: short stacking energy: -141.014 Base-Backbone interact. energy: -1.306 local terms energy: -138.119662 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -36.857 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: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -408.778408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.778408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.074323 (E_RNA) where: Base-Base interactions energy: -259.076 where: short stacking energy: -116.436 Base-Backbone interact. energy: -0.403 local terms energy: -149.595447 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -428.501046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.501046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.612266 (E_RNA) where: Base-Base interactions energy: -285.045 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.160 local terms energy: -143.407464 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -385.503513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.503513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.883678 (E_RNA) where: Base-Base interactions energy: -257.129 where: short stacking energy: -117.797 Base-Backbone interact. energy: -0.532 local terms energy: -128.223297 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -386.964804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.964804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.217706 (E_RNA) where: Base-Base interactions energy: -245.095 where: short stacking energy: -117.108 Base-Backbone interact. energy: -0.136 local terms energy: -141.987142 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -33.449 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: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -381.132886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.132886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.469029 (E_RNA) where: Base-Base interactions energy: -239.211 where: short stacking energy: -107.235 Base-Backbone interact. energy: -0.302 local terms energy: -141.956159 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -30.294 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: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -517.996547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.996547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.252519 (E_RNA) where: Base-Base interactions energy: -339.846 where: short stacking energy: -173.033 Base-Backbone interact. energy: -0.093 local terms energy: -178.313802 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -48.976 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: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -509.710131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.710131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.578915 (E_RNA) where: Base-Base interactions energy: -334.277 where: short stacking energy: -130.512 Base-Backbone interact. energy: -1.246 local terms energy: -175.056601 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -41.203 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: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -453.615438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.615438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.249036 (E_RNA) where: Base-Base interactions energy: -286.437 where: short stacking energy: -144.201 Base-Backbone interact. energy: -0.165 local terms energy: -167.647021 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -39.993 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: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -452.528093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.528093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.919211 (E_RNA) where: Base-Base interactions energy: -286.686 where: short stacking energy: -134.738 Base-Backbone interact. energy: 0.085 local terms energy: -166.318543 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -42.748 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: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -430.774852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.774852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.162343 (E_RNA) where: Base-Base interactions energy: -278.426 where: short stacking energy: -134.335 Base-Backbone interact. energy: -0.178 local terms energy: -152.558072 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -419.400397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.400397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.338093 (E_RNA) where: Base-Base interactions energy: -274.547 where: short stacking energy: -129.812 Base-Backbone interact. energy: -0.791 local terms energy: -145.000821 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -36.515 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: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -416.508535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.508535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.728453 (E_RNA) where: Base-Base interactions energy: -267.451 where: short stacking energy: -128.977 Base-Backbone interact. energy: -0.461 local terms energy: -148.816536 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -36.006 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: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -392.721683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.721683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.903162 (E_RNA) where: Base-Base interactions energy: -257.091 where: short stacking energy: -112.910 Base-Backbone interact. energy: -0.185 local terms energy: -135.627012 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -389.793948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.793948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.218289 (E_RNA) where: Base-Base interactions energy: -253.054 where: short stacking energy: -114.240 Base-Backbone interact. energy: -0.331 local terms energy: -136.833923 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -33.579 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: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -375.211429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.211429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.832431 (E_RNA) where: Base-Base interactions energy: -246.143 where: short stacking energy: -115.592 Base-Backbone interact. energy: -0.283 local terms energy: -129.406695 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -31.530 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: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -528.465973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.465973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.320281 (E_RNA) where: Base-Base interactions energy: -340.757 where: short stacking energy: -173.543 Base-Backbone interact. energy: -0.088 local terms energy: -188.475180 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -55.150 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: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -503.647189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.647189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.897237 (E_RNA) where: Base-Base interactions energy: -330.007 where: short stacking energy: -139.867 Base-Backbone interact. energy: 0.615 local terms energy: -174.504613 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -45.222 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: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -459.363986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.363986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.629319 (E_RNA) where: Base-Base interactions energy: -289.649 where: short stacking energy: -146.059 Base-Backbone interact. energy: -0.365 local terms energy: -169.615669 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -43.835 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: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -448.931252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.931252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.465927 (E_RNA) where: Base-Base interactions energy: -276.264 where: short stacking energy: -136.347 Base-Backbone interact. energy: -0.039 local terms energy: -173.162439 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -41.986 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: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -416.951103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.951103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.407997 (E_RNA) where: Base-Base interactions energy: -268.892 where: short stacking energy: -129.638 Base-Backbone interact. energy: -0.838 local terms energy: -147.677367 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -34.498 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: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -439.115952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.115952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.148074 (E_RNA) where: Base-Base interactions energy: -272.954 where: short stacking energy: -133.050 Base-Backbone interact. energy: -0.085 local terms energy: -166.108942 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -42.790 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: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -425.228979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.228979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.857271 (E_RNA) where: Base-Base interactions energy: -271.522 where: short stacking energy: -124.889 Base-Backbone interact. energy: -1.212 local terms energy: -153.122967 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -404.261856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.261856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.934310 (E_RNA) where: Base-Base interactions energy: -257.321 where: short stacking energy: -125.148 Base-Backbone interact. energy: -0.269 local terms energy: -147.344423 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -33.904 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: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -387.684186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.684186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.043705 (E_RNA) where: Base-Base interactions energy: -256.629 where: short stacking energy: -117.789 Base-Backbone interact. energy: -0.296 local terms energy: -131.118928 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -30.805 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: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -360.695447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.695447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.273229 (E_RNA) where: Base-Base interactions energy: -233.920 where: short stacking energy: -104.087 Base-Backbone interact. energy: 0.500 local terms energy: -127.853124 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -532.831203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.831203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.149738 (E_RNA) where: Base-Base interactions energy: -349.968 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.183 local terms energy: -182.998800 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -52.727 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: 138 Temperature: 0.950000 Total energy: -514.755009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.755009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.245084 (E_RNA) where: Base-Base interactions energy: -338.629 where: short stacking energy: -145.191 Base-Backbone interact. energy: -2.455 local terms energy: -174.160915 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -44.111 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: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -477.073978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.073978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.008422 (E_RNA) where: Base-Base interactions energy: -307.692 where: short stacking energy: -133.971 Base-Backbone interact. energy: -0.373 local terms energy: -169.943252 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -462.617024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.617024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.076987 (E_RNA) where: Base-Base interactions energy: -304.379 where: short stacking energy: -153.100 Base-Backbone interact. energy: 0.260 local terms energy: -158.958175 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -437.877657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.877657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.480785 (E_RNA) where: Base-Base interactions energy: -276.078 where: short stacking energy: -124.599 Base-Backbone interact. energy: -0.222 local terms energy: -162.179974 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -412.390900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.390900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.606552 (E_RNA) where: Base-Base interactions energy: -261.286 where: short stacking energy: -116.757 Base-Backbone interact. energy: 1.450 local terms energy: -152.770164 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -421.856313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.856313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.314861 (E_RNA) where: Base-Base interactions energy: -255.430 where: short stacking energy: -113.724 Base-Backbone interact. energy: 0.180 local terms energy: -167.065355 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -383.144825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.144825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.489428 (E_RNA) where: Base-Base interactions energy: -241.808 where: short stacking energy: -111.500 Base-Backbone interact. energy: -0.346 local terms energy: -141.335716 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -379.864843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.864843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.157714 (E_RNA) where: Base-Base interactions energy: -248.182 where: short stacking energy: -110.039 Base-Backbone interact. energy: -0.326 local terms energy: -131.649954 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -31.329 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: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -374.640058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.640058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.798041 (E_RNA) where: Base-Base interactions energy: -237.068 where: short stacking energy: -106.912 Base-Backbone interact. energy: -0.200 local terms energy: -137.530961 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -31.017 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: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -535.206681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.206681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.831034 (E_RNA) where: Base-Base interactions energy: -352.432 where: short stacking energy: -176.900 Base-Backbone interact. energy: -0.136 local terms energy: -183.262489 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -53.558 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -527.778142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.778142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.108569 (E_RNA) where: Base-Base interactions energy: -342.050 where: short stacking energy: -151.337 Base-Backbone interact. energy: 0.112 local terms energy: -186.170021 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -54.352 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -474.299209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.299209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.648163 (E_RNA) where: Base-Base interactions energy: -313.031 where: short stacking energy: -155.162 Base-Backbone interact. energy: -0.011 local terms energy: -161.606381 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -44.041 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: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -446.069105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.069105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.253495 (E_RNA) where: Base-Base interactions energy: -283.005 where: short stacking energy: -137.262 Base-Backbone interact. energy: -0.079 local terms energy: -163.169778 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -435.584173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.584173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.883576 (E_RNA) where: Base-Base interactions energy: -280.441 where: short stacking energy: -136.570 Base-Backbone interact. energy: -0.224 local terms energy: -155.217875 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -414.022433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.022433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.172756 (E_RNA) where: Base-Base interactions energy: -266.749 where: short stacking energy: -118.683 Base-Backbone interact. energy: -0.037 local terms energy: -147.386637 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -396.931654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.931654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.261207 (E_RNA) where: Base-Base interactions energy: -247.547 where: short stacking energy: -110.701 Base-Backbone interact. energy: -1.483 local terms energy: -148.231343 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -422.969059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.969059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.176102 (E_RNA) where: Base-Base interactions energy: -294.149 where: short stacking energy: -132.949 Base-Backbone interact. energy: -0.594 local terms energy: -128.433009 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -34.124 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: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -393.502725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.502725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.117229 (E_RNA) where: Base-Base interactions energy: -248.877 where: short stacking energy: -111.846 Base-Backbone interact. energy: 0.573 local terms energy: -145.813293 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -366.548072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.548072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.836414 (E_RNA) where: Base-Base interactions energy: -235.718 where: short stacking energy: -101.659 Base-Backbone interact. energy: -0.272 local terms energy: -130.847244 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -29.351 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: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -522.139657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.139657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.317188 (E_RNA) where: Base-Base interactions energy: -341.584 where: short stacking energy: -155.726 Base-Backbone interact. energy: -0.604 local terms energy: -180.128708 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -46.945 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: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -516.650426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.650426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.417663 (E_RNA) where: Base-Base interactions energy: -335.721 where: short stacking energy: -151.851 Base-Backbone interact. energy: -1.448 local terms energy: -180.248366 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -497.296926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.296926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.210378 (E_RNA) where: Base-Base interactions energy: -319.395 where: short stacking energy: -160.395 Base-Backbone interact. energy: 0.784 local terms energy: -179.598883 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -474.043252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.043252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.865771 (E_RNA) where: Base-Base interactions energy: -314.195 where: short stacking energy: -144.915 Base-Backbone interact. energy: -0.026 local terms energy: -160.644812 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -35.713 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: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -439.955384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.955384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.178145 (E_RNA) where: Base-Base interactions energy: -283.469 where: short stacking energy: -128.763 Base-Backbone interact. energy: 0.145 local terms energy: -156.854489 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -427.117353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.117353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.130904 (E_RNA) where: Base-Base interactions energy: -274.361 where: short stacking energy: -131.106 Base-Backbone interact. energy: -0.275 local terms energy: -153.494844 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -38.844 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: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -434.188814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.188814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.864216 (E_RNA) where: Base-Base interactions energy: -278.370 where: short stacking energy: -132.815 Base-Backbone interact. energy: -0.654 local terms energy: -155.840048 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -393.035966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.035966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.296810 (E_RNA) where: Base-Base interactions energy: -258.390 where: short stacking energy: -127.195 Base-Backbone interact. energy: -0.356 local terms energy: -134.550481 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -35.390 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: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -389.558721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.558721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.970251 (E_RNA) where: Base-Base interactions energy: -247.887 where: short stacking energy: -116.695 Base-Backbone interact. energy: -1.158 local terms energy: -140.925076 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -365.822795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.822795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.080963 (E_RNA) where: Base-Base interactions energy: -231.882 where: short stacking energy: -105.129 Base-Backbone interact. energy: -0.059 local terms energy: -134.139243 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -28.988 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: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -518.638312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.638312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.848521 (E_RNA) where: Base-Base interactions energy: -339.454 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.199 local terms energy: -179.195498 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -48.588 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: 141 Temperature: 0.950000 Total energy: -525.639316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.639316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.217871 (E_RNA) where: Base-Base interactions energy: -348.238 where: short stacking energy: -152.182 Base-Backbone interact. energy: 0.860 local terms energy: -178.840605 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -42.969 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: 141 Temperature: 1.000000 Total energy: -485.900856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.900856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.517714 (E_RNA) where: Base-Base interactions energy: -312.095 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.156 local terms energy: -174.266732 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -435.661489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.661489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.037932 (E_RNA) where: Base-Base interactions energy: -275.984 where: short stacking energy: -122.807 Base-Backbone interact. energy: -0.442 local terms energy: -159.611118 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -39.261 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: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -439.806812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.806812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.443045 (E_RNA) where: Base-Base interactions energy: -281.468 where: short stacking energy: -135.615 Base-Backbone interact. energy: 0.632 local terms energy: -159.607526 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -428.474887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.474887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.930741 (E_RNA) where: Base-Base interactions energy: -282.172 where: short stacking energy: -134.307 Base-Backbone interact. energy: -0.440 local terms energy: -146.318608 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -407.262746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.262746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.678475 (E_RNA) where: Base-Base interactions energy: -263.043 where: short stacking energy: -115.976 Base-Backbone interact. energy: -0.236 local terms energy: -144.399832 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -392.582878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.582878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.945613 (E_RNA) where: Base-Base interactions energy: -253.603 where: short stacking energy: -113.744 Base-Backbone interact. energy: -0.425 local terms energy: -138.918122 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -27.371 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: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -364.940899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.940899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.213066 (E_RNA) where: Base-Base interactions energy: -255.386 where: short stacking energy: -122.725 Base-Backbone interact. energy: -0.290 local terms energy: -109.537302 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -376.062747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.062747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.634547 (E_RNA) where: Base-Base interactions energy: -245.312 where: short stacking energy: -115.856 Base-Backbone interact. energy: -0.347 local terms energy: -130.975827 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -524.970541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.970541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.109319 (E_RNA) where: Base-Base interactions energy: -341.719 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.241 local terms energy: -183.148710 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -51.430 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: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -494.187140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.187140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.390622 (E_RNA) where: Base-Base interactions energy: -330.225 where: short stacking energy: -141.908 Base-Backbone interact. energy: -2.399 local terms energy: -161.767031 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -41.640 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: 142 Temperature: 1.000000 Total energy: -505.767047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.767047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.307169 (E_RNA) where: Base-Base interactions energy: -330.098 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.858 local terms energy: -175.351010 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -50.450 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: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -435.330215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.330215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.554789 (E_RNA) where: Base-Base interactions energy: -283.730 where: short stacking energy: -136.104 Base-Backbone interact. energy: -2.099 local terms energy: -149.725169 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -444.066124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.066124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.584197 (E_RNA) where: Base-Base interactions energy: -296.715 where: short stacking energy: -138.225 Base-Backbone interact. energy: -0.284 local terms energy: -147.585843 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -35.690 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: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -434.336622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.336622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.495221 (E_RNA) where: Base-Base interactions energy: -287.361 where: short stacking energy: -133.842 Base-Backbone interact. energy: -0.282 local terms energy: -146.851817 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -403.498139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.498139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.723177 (E_RNA) where: Base-Base interactions energy: -265.215 where: short stacking energy: -126.563 Base-Backbone interact. energy: -0.305 local terms energy: -138.203355 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -379.950637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.950637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.498785 (E_RNA) where: Base-Base interactions energy: -255.249 where: short stacking energy: -116.982 Base-Backbone interact. energy: -0.046 local terms energy: -125.204094 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -33.995 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: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -387.024943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.024943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.831459 (E_RNA) where: Base-Base interactions energy: -250.386 where: short stacking energy: -111.057 Base-Backbone interact. energy: 4.294 local terms energy: -141.739641 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -29.425 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: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -375.574383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.574383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.672640 (E_RNA) where: Base-Base interactions energy: -240.463 where: short stacking energy: -106.993 Base-Backbone interact. energy: -0.522 local terms energy: -135.688117 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -32.970 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: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -515.776151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.776151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.577752 (E_RNA) where: Base-Base interactions energy: -325.935 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.128 local terms energy: -190.515006 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -518.117659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.117659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.551335 (E_RNA) where: Base-Base interactions energy: -334.691 where: short stacking energy: -167.322 Base-Backbone interact. energy: -0.079 local terms energy: -183.780989 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -510.051491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.051491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.307657 (E_RNA) where: Base-Base interactions energy: -330.379 where: short stacking energy: -156.050 Base-Backbone interact. energy: 1.064 local terms energy: -180.993173 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -439.978082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.978082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.681056 (E_RNA) where: Base-Base interactions energy: -284.510 where: short stacking energy: -141.054 Base-Backbone interact. energy: 0.156 local terms energy: -156.327572 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -39.508 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: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -437.872053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.872053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.127938 (E_RNA) where: Base-Base interactions energy: -284.024 where: short stacking energy: -128.633 Base-Backbone interact. energy: -0.187 local terms energy: -153.917156 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -39.567 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: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -417.065191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.065191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.763919 (E_RNA) where: Base-Base interactions energy: -264.729 where: short stacking energy: -114.013 Base-Backbone interact. energy: 0.254 local terms energy: -153.288301 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -23.795 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: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -403.227198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.227198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.492956 (E_RNA) where: Base-Base interactions energy: -258.396 where: short stacking energy: -102.998 Base-Backbone interact. energy: 0.831 local terms energy: -145.927364 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -396.004925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.004925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.712196 (E_RNA) where: Base-Base interactions energy: -266.922 where: short stacking energy: -118.602 Base-Backbone interact. energy: -0.215 local terms energy: -129.575233 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -31.257 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: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -397.856806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.856806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.973421 (E_RNA) where: Base-Base interactions energy: -255.973 where: short stacking energy: -120.968 Base-Backbone interact. energy: -0.434 local terms energy: -141.565865 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -33.297 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: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -380.802203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.802203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.920612 (E_RNA) where: Base-Base interactions energy: -257.611 where: short stacking energy: -115.827 Base-Backbone interact. energy: -0.366 local terms energy: -122.943403 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -37.814 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: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -521.439438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.439438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.236406 (E_RNA) where: Base-Base interactions energy: -347.320 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.083 local terms energy: -174.833369 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -488.901483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.901483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.549472 (E_RNA) where: Base-Base interactions energy: -314.685 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.163 local terms energy: -174.701879 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -48.840 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: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -489.724738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.724738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.974921 (E_RNA) where: Base-Base interactions energy: -321.535 where: short stacking energy: -150.391 Base-Backbone interact. energy: -0.493 local terms energy: -167.947670 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -427.507956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.507956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.286940 (E_RNA) where: Base-Base interactions energy: -274.081 where: short stacking energy: -125.924 Base-Backbone interact. energy: -1.371 local terms energy: -152.835181 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -37.886 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: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -464.230395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.230395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.036911 (E_RNA) where: Base-Base interactions energy: -302.492 where: short stacking energy: -153.901 Base-Backbone interact. energy: 0.607 local terms energy: -163.151023 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -47.699 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: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -420.262537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.262537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.547162 (E_RNA) where: Base-Base interactions energy: -268.231 where: short stacking energy: -128.004 Base-Backbone interact. energy: -0.264 local terms energy: -152.051558 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -417.109484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.109484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.652414 (E_RNA) where: Base-Base interactions energy: -280.763 where: short stacking energy: -131.197 Base-Backbone interact. energy: -0.227 local terms energy: -136.661937 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -402.161585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.161585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.668935 (E_RNA) where: Base-Base interactions energy: -248.609 where: short stacking energy: -116.245 Base-Backbone interact. energy: -0.002 local terms energy: -154.057509 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -366.784187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.784187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.499206 (E_RNA) where: Base-Base interactions energy: -233.565 where: short stacking energy: -106.089 Base-Backbone interact. energy: 1.570 local terms energy: -135.504411 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -32.952 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: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -358.579780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.579780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.033226 (E_RNA) where: Base-Base interactions energy: -227.599 where: short stacking energy: -90.266 Base-Backbone interact. energy: 1.006 local terms energy: -132.440465 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -30.395 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: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -519.610816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.610816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.608393 (E_RNA) where: Base-Base interactions energy: -345.546 where: short stacking energy: -174.414 Base-Backbone interact. energy: -0.050 local terms energy: -175.012274 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -50.776 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: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -517.178707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.178707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.390163 (E_RNA) where: Base-Base interactions energy: -335.986 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.205 local terms energy: -181.199368 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.499 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: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -479.818304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.818304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.970370 (E_RNA) where: Base-Base interactions energy: -317.506 where: short stacking energy: -152.725 Base-Backbone interact. energy: 0.959 local terms energy: -163.423600 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -458.314442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.314442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.574310 (E_RNA) where: Base-Base interactions energy: -305.501 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.048 local terms energy: -153.025246 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -43.248 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: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -445.815412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.815412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.425300 (E_RNA) where: Base-Base interactions energy: -284.660 where: short stacking energy: -137.773 Base-Backbone interact. energy: -0.169 local terms energy: -161.596956 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -41.636 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: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -418.757515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.757515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.318134 (E_RNA) where: Base-Base interactions energy: -285.825 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.239 local terms energy: -133.253982 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -408.396248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.396248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.764444 (E_RNA) where: Base-Base interactions energy: -264.861 where: short stacking energy: -118.646 Base-Backbone interact. energy: -0.405 local terms energy: -143.498979 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -35.604 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: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -368.682819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.682819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.090013 (E_RNA) where: Base-Base interactions energy: -232.640 where: short stacking energy: -104.549 Base-Backbone interact. energy: 0.098 local terms energy: -136.548154 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -25.737 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -381.174545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.174545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.563252 (E_RNA) where: Base-Base interactions energy: -248.423 where: short stacking energy: -113.468 Base-Backbone interact. energy: 0.426 local terms energy: -133.567090 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -30.731 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: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -372.799573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.799573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.337924 (E_RNA) where: Base-Base interactions energy: -239.270 where: short stacking energy: -100.604 Base-Backbone interact. energy: -0.244 local terms energy: -133.823706 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -32.692 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: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -530.752716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.752716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.093799 (E_RNA) where: Base-Base interactions energy: -349.609 where: short stacking energy: -157.093 Base-Backbone interact. energy: -1.227 local terms energy: -180.257511 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -51.237 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: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -514.754865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.754865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.494903 (E_RNA) where: Base-Base interactions energy: -329.769 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.092 local terms energy: -185.633742 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -52.976 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: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -478.821753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.821753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.136603 (E_RNA) where: Base-Base interactions energy: -322.583 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.005 local terms energy: -156.548382 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -50.376 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: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -456.806339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.806339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.519975 (E_RNA) where: Base-Base interactions energy: -306.126 where: short stacking energy: -143.232 Base-Backbone interact. energy: -0.910 local terms energy: -150.483383 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -35.149 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: 146 Temperature: 1.100000 Total energy: -448.126245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.126245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.391364 (E_RNA) where: Base-Base interactions energy: -287.170 where: short stacking energy: -133.035 Base-Backbone interact. energy: 0.574 local terms energy: -161.795080 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -423.989519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.989519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.290111 (E_RNA) where: Base-Base interactions energy: -282.962 where: short stacking energy: -129.576 Base-Backbone interact. energy: -0.121 local terms energy: -141.206947 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -40.000 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: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -394.590114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.590114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.170014 (E_RNA) where: Base-Base interactions energy: -260.485 where: short stacking energy: -117.586 Base-Backbone interact. energy: 0.118 local terms energy: -134.803443 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -33.375 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: 146 Temperature: 1.250000 Total energy: -392.445500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.445500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.864330 (E_RNA) where: Base-Base interactions energy: -249.503 where: short stacking energy: -109.411 Base-Backbone interact. energy: -0.594 local terms energy: -142.767711 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -403.917013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.917013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.851862 (E_RNA) where: Base-Base interactions energy: -276.883 where: short stacking energy: -115.377 Base-Backbone interact. energy: 0.312 local terms energy: -128.280691 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -31.492 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: 146 Temperature: 1.350000 Total energy: -368.911641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.911641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.198506 (E_RNA) where: Base-Base interactions energy: -236.363 where: short stacking energy: -104.394 Base-Backbone interact. energy: -0.123 local terms energy: -133.712366 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -27.707 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -522.024732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.024732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.034859 (E_RNA) where: Base-Base interactions energy: -346.275 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.677 local terms energy: -175.082868 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -508.341586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.341586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.318196 (E_RNA) where: Base-Base interactions energy: -338.123 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.343 local terms energy: -170.852957 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -47.283 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: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -453.754770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.754770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.948951 (E_RNA) where: Base-Base interactions energy: -300.022 where: short stacking energy: -140.699 Base-Backbone interact. energy: 0.082 local terms energy: -154.008343 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -444.899507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.899507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.436860 (E_RNA) where: Base-Base interactions energy: -288.186 where: short stacking energy: -142.717 Base-Backbone interact. energy: -0.162 local terms energy: -157.088747 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -463.375464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.375464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.197862 (E_RNA) where: Base-Base interactions energy: -305.593 where: short stacking energy: -148.720 Base-Backbone interact. energy: 0.269 local terms energy: -158.873471 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -41.110 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: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -439.528430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.528430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.981844 (E_RNA) where: Base-Base interactions energy: -287.819 where: short stacking energy: -139.038 Base-Backbone interact. energy: -0.145 local terms energy: -152.017928 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -43.266 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: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -420.981547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.981547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.661244 (E_RNA) where: Base-Base interactions energy: -260.705 where: short stacking energy: -125.279 Base-Backbone interact. energy: -0.119 local terms energy: -160.836606 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -37.620 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: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -396.271662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.271662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.339478 (E_RNA) where: Base-Base interactions energy: -257.705 where: short stacking energy: -111.063 Base-Backbone interact. energy: -0.139 local terms energy: -138.495719 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -28.298 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: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -381.747076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.747076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.040222 (E_RNA) where: Base-Base interactions energy: -254.258 where: short stacking energy: -116.315 Base-Backbone interact. energy: -0.673 local terms energy: -127.109431 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -31.952 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: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -369.329072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.329072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.380418 (E_RNA) where: Base-Base interactions energy: -236.673 where: short stacking energy: -104.630 Base-Backbone interact. energy: -0.606 local terms energy: -132.101064 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -27.331 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: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -517.795791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.795791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.246181 (E_RNA) where: Base-Base interactions energy: -341.015 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.022 local terms energy: -177.209904 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -48.592 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: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -503.311635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.311635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.411349 (E_RNA) where: Base-Base interactions energy: -331.213 where: short stacking energy: -140.597 Base-Backbone interact. energy: -0.270 local terms energy: -171.928779 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -45.747 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: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -463.167518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.167518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.619437 (E_RNA) where: Base-Base interactions energy: -296.571 where: short stacking energy: -148.180 Base-Backbone interact. energy: -0.213 local terms energy: -166.836250 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -432.567227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.567227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.241311 (E_RNA) where: Base-Base interactions energy: -281.901 where: short stacking energy: -139.515 Base-Backbone interact. energy: -0.204 local terms energy: -151.136208 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -38.272 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: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -437.657463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.657463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.903234 (E_RNA) where: Base-Base interactions energy: -266.198 where: short stacking energy: -131.281 Base-Backbone interact. energy: -1.049 local terms energy: -170.656258 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -41.461 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: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -417.343009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.343009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.852144 (E_RNA) where: Base-Base interactions energy: -268.988 where: short stacking energy: -126.388 Base-Backbone interact. energy: -0.421 local terms energy: -148.443488 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -395.250177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.250177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.737472 (E_RNA) where: Base-Base interactions energy: -259.030 where: short stacking energy: -125.579 Base-Backbone interact. energy: -0.163 local terms energy: -136.544128 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -38.174 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: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -408.716986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.716986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.496314 (E_RNA) where: Base-Base interactions energy: -267.750 where: short stacking energy: -135.968 Base-Backbone interact. energy: 0.565 local terms energy: -142.310863 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -390.248674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.248674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.381133 (E_RNA) where: Base-Base interactions energy: -267.434 where: short stacking energy: -122.614 Base-Backbone interact. energy: -0.242 local terms energy: -122.704900 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -351.315437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.315437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.771242 (E_RNA) where: Base-Base interactions energy: -222.635 where: short stacking energy: -95.858 Base-Backbone interact. energy: 0.618 local terms energy: -129.754643 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -30.056 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: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -505.798815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.798815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.118912 (E_RNA) where: Base-Base interactions energy: -328.334 where: short stacking energy: -160.538 Base-Backbone interact. energy: -0.116 local terms energy: -177.668919 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -46.665 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: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -469.747781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.747781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.078401 (E_RNA) where: Base-Base interactions energy: -300.117 where: short stacking energy: -142.043 Base-Backbone interact. energy: -0.351 local terms energy: -169.610926 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -46.088 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: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -505.301574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.301574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.699173 (E_RNA) where: Base-Base interactions energy: -332.511 where: short stacking energy: -145.255 Base-Backbone interact. energy: -1.940 local terms energy: -171.248755 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -48.697 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: 149 Temperature: 1.050000 Total energy: -429.630461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.630461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.330635 (E_RNA) where: Base-Base interactions energy: -276.190 where: short stacking energy: -128.242 Base-Backbone interact. energy: -0.246 local terms energy: -153.894142 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -33.330 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: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -434.868444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.868444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.670645 (E_RNA) where: Base-Base interactions energy: -277.896 where: short stacking energy: -126.982 Base-Backbone interact. energy: 0.520 local terms energy: -158.294972 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -424.233571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.233571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.388094 (E_RNA) where: Base-Base interactions energy: -271.322 where: short stacking energy: -117.927 Base-Backbone interact. energy: -0.964 local terms energy: -152.102387 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -30.553 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: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -406.293265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.293265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.178175 (E_RNA) where: Base-Base interactions energy: -259.321 where: short stacking energy: -111.358 Base-Backbone interact. energy: -0.165 local terms energy: -147.691425 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -26.958 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: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -389.237923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.237923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.579062 (E_RNA) where: Base-Base interactions energy: -234.883 where: short stacking energy: -105.074 Base-Backbone interact. energy: 0.167 local terms energy: -154.862831 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -33.453 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: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -387.493597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.493597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.760536 (E_RNA) where: Base-Base interactions energy: -251.885 where: short stacking energy: -108.329 Base-Backbone interact. energy: 0.100 local terms energy: -135.975411 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -29.966 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: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -338.199472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.199472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.885866 (E_RNA) where: Base-Base interactions energy: -229.859 where: short stacking energy: -103.144 Base-Backbone interact. energy: 1.076 local terms energy: -110.102513 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -18.413 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: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -496.380697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.380697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.189077 (E_RNA) where: Base-Base interactions energy: -321.458 where: short stacking energy: -165.787 Base-Backbone interact. energy: 2.458 local terms energy: -178.188852 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -506.190858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.190858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.318618 (E_RNA) where: Base-Base interactions energy: -337.712 where: short stacking energy: -155.639 Base-Backbone interact. energy: -0.182 local terms energy: -168.424856 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -46.606 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: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -506.201324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.201324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.529368 (E_RNA) where: Base-Base interactions energy: -332.021 where: short stacking energy: -149.086 Base-Backbone interact. energy: -2.525 local terms energy: -171.983444 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -454.721891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.721891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.851497 (E_RNA) where: Base-Base interactions energy: -303.856 where: short stacking energy: -135.640 Base-Backbone interact. energy: -0.308 local terms energy: -150.687268 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -428.811418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.811418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.719634 (E_RNA) where: Base-Base interactions energy: -277.713 where: short stacking energy: -133.362 Base-Backbone interact. energy: -0.229 local terms energy: -151.777719 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -424.277359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.277359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.447753 (E_RNA) where: Base-Base interactions energy: -267.893 where: short stacking energy: -131.738 Base-Backbone interact. energy: -0.432 local terms energy: -157.122616 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -42.330 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: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -413.154304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.154304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.561993 (E_RNA) where: Base-Base interactions energy: -257.091 where: short stacking energy: -119.138 Base-Backbone interact. energy: 0.563 local terms energy: -157.034004 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -33.833 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: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -376.599197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.599197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.743284 (E_RNA) where: Base-Base interactions energy: -236.052 where: short stacking energy: -100.403 Base-Backbone interact. energy: 1.281 local terms energy: -141.972888 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -22.557 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: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -391.366362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.366362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.472512 (E_RNA) where: Base-Base interactions energy: -265.063 where: short stacking energy: -110.087 Base-Backbone interact. energy: -0.303 local terms energy: -126.107094 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -29.899 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -346.840171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.840171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.145172 (E_RNA) where: Base-Base interactions energy: -220.411 where: short stacking energy: -81.473 Base-Backbone interact. energy: -0.572 local terms energy: -126.162474 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -20.456 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: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -480.605298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.605298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.847284 (E_RNA) where: Base-Base interactions energy: -321.563 where: short stacking energy: -151.381 Base-Backbone interact. energy: 0.420 local terms energy: -159.704163 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -40.127 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: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -511.045034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.045034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.367667 (E_RNA) where: Base-Base interactions energy: -328.746 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.022 local terms energy: -182.599554 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -475.741182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.741182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.111653 (E_RNA) where: Base-Base interactions energy: -319.256 where: short stacking energy: -135.494 Base-Backbone interact. energy: -2.202 local terms energy: -154.654174 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -457.493846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.493846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.774108 (E_RNA) where: Base-Base interactions energy: -294.405 where: short stacking energy: -141.503 Base-Backbone interact. energy: -0.117 local terms energy: -163.252691 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -449.744731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.744731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.953656 (E_RNA) where: Base-Base interactions energy: -292.820 where: short stacking energy: -134.779 Base-Backbone interact. energy: -0.215 local terms energy: -156.918030 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -415.401635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.401635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.906185 (E_RNA) where: Base-Base interactions energy: -279.768 where: short stacking energy: -124.218 Base-Backbone interact. energy: 0.626 local terms energy: -136.764717 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -405.087472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.087472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.464313 (E_RNA) where: Base-Base interactions energy: -268.157 where: short stacking energy: -118.397 Base-Backbone interact. energy: -0.274 local terms energy: -137.033643 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -32.160 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -402.109142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.109142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.091188 (E_RNA) where: Base-Base interactions energy: -254.994 where: short stacking energy: -122.678 Base-Backbone interact. energy: -0.328 local terms energy: -147.768802 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -391.084382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.084382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.306618 (E_RNA) where: Base-Base interactions energy: -239.990 where: short stacking energy: -110.867 Base-Backbone interact. energy: 0.128 local terms energy: -151.445143 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -360.087160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.087160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.377042 (E_RNA) where: Base-Base interactions energy: -233.838 where: short stacking energy: -94.561 Base-Backbone interact. energy: 2.355 local terms energy: -128.894771 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -492.478090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.478090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.875864 (E_RNA) where: Base-Base interactions energy: -309.339 where: short stacking energy: -152.926 Base-Backbone interact. energy: 0.425 local terms energy: -183.961848 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -494.356786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.356786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.576339 (E_RNA) where: Base-Base interactions energy: -306.283 where: short stacking energy: -154.109 Base-Backbone interact. energy: -0.087 local terms energy: -188.206314 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -50.573 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: 152 Temperature: 1.000000 Total energy: -491.320214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.320214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.555874 (E_RNA) where: Base-Base interactions energy: -318.993 where: short stacking energy: -148.591 Base-Backbone interact. energy: -1.614 local terms energy: -170.948332 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -46.149 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: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -466.500428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.500428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.356912 (E_RNA) where: Base-Base interactions energy: -311.380 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.058 local terms energy: -155.918794 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -445.697178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.697178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.273193 (E_RNA) where: Base-Base interactions energy: -287.389 where: short stacking energy: -138.826 Base-Backbone interact. energy: 0.789 local terms energy: -159.673798 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -440.252352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.252352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.489997 (E_RNA) where: Base-Base interactions energy: -289.826 where: short stacking energy: -137.522 Base-Backbone interact. energy: -0.198 local terms energy: -150.466013 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -403.430154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.430154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.598382 (E_RNA) where: Base-Base interactions energy: -274.353 where: short stacking energy: -127.706 Base-Backbone interact. energy: 0.546 local terms energy: -129.790822 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -398.774183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.774183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.031623 (E_RNA) where: Base-Base interactions energy: -242.159 where: short stacking energy: -112.213 Base-Backbone interact. energy: -0.121 local terms energy: -156.750863 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -32.074 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: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -399.654677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.654677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.355503 (E_RNA) where: Base-Base interactions energy: -257.417 where: short stacking energy: -120.092 Base-Backbone interact. energy: -0.094 local terms energy: -142.844784 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -37.223 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: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -355.662217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.662217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.758314 (E_RNA) where: Base-Base interactions energy: -235.076 where: short stacking energy: -103.294 Base-Backbone interact. energy: 0.102 local terms energy: -120.784258 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -25.450 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -477.893894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.893894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.770372 (E_RNA) where: Base-Base interactions energy: -314.208 where: short stacking energy: -147.565 Base-Backbone interact. energy: -0.507 local terms energy: -164.055484 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -503.803735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.803735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.448324 (E_RNA) where: Base-Base interactions energy: -334.178 where: short stacking energy: -157.660 Base-Backbone interact. energy: -2.930 local terms energy: -167.339687 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -41.606 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: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -474.995849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.995849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.364537 (E_RNA) where: Base-Base interactions energy: -300.021 where: short stacking energy: -151.800 Base-Backbone interact. energy: -0.029 local terms energy: -175.314765 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -444.856096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.856096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.158329 (E_RNA) where: Base-Base interactions energy: -279.507 where: short stacking energy: -148.455 Base-Backbone interact. energy: 0.554 local terms energy: -166.204833 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -40.102 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: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -434.571531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.571531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.652036 (E_RNA) where: Base-Base interactions energy: -278.116 where: short stacking energy: -136.158 Base-Backbone interact. energy: -0.142 local terms energy: -157.393805 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -43.361 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: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -473.760795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.760795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.465608 (E_RNA) where: Base-Base interactions energy: -314.530 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.416 local terms energy: -159.519639 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -45.441 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: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -406.761240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.761240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.371917 (E_RNA) where: Base-Base interactions energy: -262.915 where: short stacking energy: -119.233 Base-Backbone interact. energy: -0.614 local terms energy: -143.842261 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -400.239949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.239949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.556362 (E_RNA) where: Base-Base interactions energy: -254.562 where: short stacking energy: -117.409 Base-Backbone interact. energy: 1.539 local terms energy: -147.533455 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -25.370 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: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -365.634636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.634636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.647784 (E_RNA) where: Base-Base interactions energy: -232.354 where: short stacking energy: -97.259 Base-Backbone interact. energy: -0.212 local terms energy: -134.081943 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -25.949 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: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -361.075031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.075031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.222588 (E_RNA) where: Base-Base interactions energy: -235.561 where: short stacking energy: -100.675 Base-Backbone interact. energy: 0.903 local terms energy: -126.564634 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -25.476 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: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -515.291422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.291422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.649619 (E_RNA) where: Base-Base interactions energy: -346.089 where: short stacking energy: -152.050 Base-Backbone interact. energy: -2.147 local terms energy: -167.414171 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -501.392581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.392581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.675286 (E_RNA) where: Base-Base interactions energy: -324.721 where: short stacking energy: -153.018 Base-Backbone interact. energy: -0.589 local terms energy: -176.365311 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -473.424998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.424998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.734235 (E_RNA) where: Base-Base interactions energy: -307.122 where: short stacking energy: -147.593 Base-Backbone interact. energy: -0.098 local terms energy: -166.514990 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -45.434 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: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -440.246401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.246401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.470616 (E_RNA) where: Base-Base interactions energy: -269.474 where: short stacking energy: -128.896 Base-Backbone interact. energy: -0.374 local terms energy: -170.622869 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -462.636144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.636144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.079868 (E_RNA) where: Base-Base interactions energy: -310.575 where: short stacking energy: -155.006 Base-Backbone interact. energy: 1.095 local terms energy: -153.599019 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -43.583 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: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -428.663688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.663688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.810083 (E_RNA) where: Base-Base interactions energy: -274.956 where: short stacking energy: -131.542 Base-Backbone interact. energy: -0.515 local terms energy: -153.339101 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -398.074170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.074170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.930210 (E_RNA) where: Base-Base interactions energy: -261.284 where: short stacking energy: -112.935 Base-Backbone interact. energy: 0.944 local terms energy: -138.590123 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -380.703800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.703800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.213383 (E_RNA) where: Base-Base interactions energy: -260.886 where: short stacking energy: -103.992 Base-Backbone interact. energy: -0.839 local terms energy: -119.488102 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -23.458 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: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -406.319645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.319645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.965106 (E_RNA) where: Base-Base interactions energy: -256.786 where: short stacking energy: -123.364 Base-Backbone interact. energy: -1.020 local terms energy: -149.159334 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -36.897 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: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -371.975133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.975133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.366660 (E_RNA) where: Base-Base interactions energy: -243.112 where: short stacking energy: -115.637 Base-Backbone interact. energy: -0.222 local terms energy: -129.032700 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -34.780 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: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -521.673483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.673483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.840403 (E_RNA) where: Base-Base interactions energy: -346.896 where: short stacking energy: -141.552 Base-Backbone interact. energy: -2.237 local terms energy: -172.708006 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -483.918504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.918504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.440596 (E_RNA) where: Base-Base interactions energy: -304.726 where: short stacking energy: -142.150 Base-Backbone interact. energy: 0.781 local terms energy: -180.495485 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -49.661 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: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -501.992797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.992797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.608894 (E_RNA) where: Base-Base interactions energy: -335.461 where: short stacking energy: -166.955 Base-Backbone interact. energy: 0.084 local terms energy: -167.232118 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -470.049592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.049592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.377967 (E_RNA) where: Base-Base interactions energy: -310.028 where: short stacking energy: -150.577 Base-Backbone interact. energy: -0.075 local terms energy: -160.274066 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -447.145397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.145397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.836125 (E_RNA) where: Base-Base interactions energy: -283.282 where: short stacking energy: -131.621 Base-Backbone interact. energy: -0.053 local terms energy: -164.500615 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -40.656 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: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -425.779715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.779715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.887620 (E_RNA) where: Base-Base interactions energy: -266.277 where: short stacking energy: -125.676 Base-Backbone interact. energy: -1.433 local terms energy: -158.176918 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -412.269355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.269355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.432944 (E_RNA) where: Base-Base interactions energy: -271.115 where: short stacking energy: -125.297 Base-Backbone interact. energy: -0.108 local terms energy: -141.209168 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -367.417486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.417486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.889410 (E_RNA) where: Base-Base interactions energy: -244.819 where: short stacking energy: -102.089 Base-Backbone interact. energy: -1.469 local terms energy: -121.600928 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -366.339721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.339721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.626804 (E_RNA) where: Base-Base interactions energy: -233.653 where: short stacking energy: -100.061 Base-Backbone interact. energy: -0.439 local terms energy: -132.534775 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -22.957 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: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -360.882191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.882191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.756187 (E_RNA) where: Base-Base interactions energy: -232.898 where: short stacking energy: -98.074 Base-Backbone interact. energy: -0.415 local terms energy: -128.443642 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -515.737224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.737224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.998888 (E_RNA) where: Base-Base interactions energy: -321.892 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.097 local terms energy: -194.010646 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -53.343 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -514.378373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.378373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.634481 (E_RNA) where: Base-Base interactions energy: -342.802 where: short stacking energy: -152.449 Base-Backbone interact. energy: -0.498 local terms energy: -171.334893 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -42.949 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: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -495.812636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.812636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.520184 (E_RNA) where: Base-Base interactions energy: -325.394 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.026 local terms energy: -171.100210 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -49.678 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: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -468.830307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.830307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.134814 (E_RNA) where: Base-Base interactions energy: -308.888 where: short stacking energy: -150.401 Base-Backbone interact. energy: -0.153 local terms energy: -160.094044 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -444.524717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.524717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.897012 (E_RNA) where: Base-Base interactions energy: -292.891 where: short stacking energy: -131.754 Base-Backbone interact. energy: -0.676 local terms energy: -151.330722 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -441.038228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.038228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.727396 (E_RNA) where: Base-Base interactions energy: -286.724 where: short stacking energy: -140.118 Base-Backbone interact. energy: -0.044 local terms energy: -154.959830 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -411.766420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.766420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.045612 (E_RNA) where: Base-Base interactions energy: -273.864 where: short stacking energy: -136.333 Base-Backbone interact. energy: -0.109 local terms energy: -138.071974 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -367.895948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.895948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.937637 (E_RNA) where: Base-Base interactions energy: -242.665 where: short stacking energy: -91.868 Base-Backbone interact. energy: -0.622 local terms energy: -124.650449 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -375.785123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.785123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.274151 (E_RNA) where: Base-Base interactions energy: -242.124 where: short stacking energy: -108.550 Base-Backbone interact. energy: -1.090 local terms energy: -133.060565 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -343.845481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.845481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.383943 (E_RNA) where: Base-Base interactions energy: -217.047 where: short stacking energy: -88.941 Base-Backbone interact. energy: -0.761 local terms energy: -126.575477 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -22.807 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: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -503.269365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.269365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.612706 (E_RNA) where: Base-Base interactions energy: -325.686 where: short stacking energy: -167.056 Base-Backbone interact. energy: 0.928 local terms energy: -178.855398 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -48.837 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: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -509.647393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.647393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.774022 (E_RNA) where: Base-Base interactions energy: -347.847 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.512 local terms energy: -161.414870 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -45.565 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: 157 Temperature: 1.000000 Total energy: -505.807543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.807543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.590613 (E_RNA) where: Base-Base interactions energy: -332.469 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.264 local terms energy: -173.857351 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -47.991 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: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -466.199282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.199282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.614674 (E_RNA) where: Base-Base interactions energy: -292.332 where: short stacking energy: -147.474 Base-Backbone interact. energy: -0.739 local terms energy: -173.543198 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -439.653134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.653134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.235775 (E_RNA) where: Base-Base interactions energy: -274.553 where: short stacking energy: -139.172 Base-Backbone interact. energy: -0.210 local terms energy: -165.473552 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -40.557 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: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -417.991277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.991277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.057743 (E_RNA) where: Base-Base interactions energy: -272.401 where: short stacking energy: -127.921 Base-Backbone interact. energy: -0.136 local terms energy: -145.521004 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -411.289923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.289923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.762563 (E_RNA) where: Base-Base interactions energy: -270.334 where: short stacking energy: -109.329 Base-Backbone interact. energy: -0.399 local terms energy: -141.030005 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -33.902 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: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -407.009918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.009918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.705949 (E_RNA) where: Base-Base interactions energy: -261.980 where: short stacking energy: -124.030 Base-Backbone interact. energy: -0.066 local terms energy: -145.660355 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -35.101 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: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -356.986399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.986399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.125472 (E_RNA) where: Base-Base interactions energy: -226.658 where: short stacking energy: -93.039 Base-Backbone interact. energy: 1.154 local terms energy: -131.620805 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -351.971532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.971532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.553463 (E_RNA) where: Base-Base interactions energy: -224.382 where: short stacking energy: -92.656 Base-Backbone interact. energy: 1.360 local terms energy: -129.532062 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -25.313 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: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -503.281851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.281851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.746790 (E_RNA) where: Base-Base interactions energy: -327.986 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.004 local terms energy: -175.756766 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -53.691 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: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -511.853926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.853926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.774812 (E_RNA) where: Base-Base interactions energy: -344.246 where: short stacking energy: -149.158 Base-Backbone interact. energy: -1.571 local terms energy: -166.957311 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -46.750 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: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -459.381317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.381317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.250337 (E_RNA) where: Base-Base interactions energy: -289.642 where: short stacking energy: -146.746 Base-Backbone interact. energy: -0.100 local terms energy: -170.508316 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -47.643 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: 158 Temperature: 1.050000 Total energy: -476.843661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.843661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.179021 (E_RNA) where: Base-Base interactions energy: -316.417 where: short stacking energy: -145.440 Base-Backbone interact. energy: 0.507 local terms energy: -161.269276 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -44.783 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: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -434.913152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.913152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.142218 (E_RNA) where: Base-Base interactions energy: -302.248 where: short stacking energy: -138.947 Base-Backbone interact. energy: 0.151 local terms energy: -133.044914 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -412.234359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.234359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.456354 (E_RNA) where: Base-Base interactions energy: -255.152 where: short stacking energy: -130.142 Base-Backbone interact. energy: -0.450 local terms energy: -156.854245 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -408.243809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.243809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.756336 (E_RNA) where: Base-Base interactions energy: -270.750 where: short stacking energy: -125.573 Base-Backbone interact. energy: -0.370 local terms energy: -137.636701 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -397.320832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.320832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.829647 (E_RNA) where: Base-Base interactions energy: -261.410 where: short stacking energy: -108.000 Base-Backbone interact. energy: 1.130 local terms energy: -138.549535 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -377.718907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.718907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.805954 (E_RNA) where: Base-Base interactions energy: -248.269 where: short stacking energy: -105.183 Base-Backbone interact. energy: 1.883 local terms energy: -131.419143 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -26.808 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: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -383.704898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.704898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.920120 (E_RNA) where: Base-Base interactions energy: -241.705 where: short stacking energy: -98.127 Base-Backbone interact. energy: -0.319 local terms energy: -141.896550 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -27.212 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: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -505.394564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.394564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.487763 (E_RNA) where: Base-Base interactions energy: -326.740 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.096 local terms energy: -178.651294 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -46.927 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: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -510.477869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.477869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.228804 (E_RNA) where: Base-Base interactions energy: -334.872 where: short stacking energy: -152.028 Base-Backbone interact. energy: -1.957 local terms energy: -174.399703 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -46.450 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: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -472.187957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.187957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.399010 (E_RNA) where: Base-Base interactions energy: -314.253 where: short stacking energy: -143.314 Base-Backbone interact. energy: -0.226 local terms energy: -157.920540 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -41.247 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: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -480.449072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.449072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.644712 (E_RNA) where: Base-Base interactions energy: -316.727 where: short stacking energy: -155.495 Base-Backbone interact. energy: -0.032 local terms energy: -163.885305 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -51.452 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: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -437.894866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.894866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.430438 (E_RNA) where: Base-Base interactions energy: -287.798 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.074 local terms energy: -150.558705 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -38.200 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: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -430.760996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.760996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.868595 (E_RNA) where: Base-Base interactions energy: -283.112 where: short stacking energy: -144.215 Base-Backbone interact. energy: -0.096 local terms energy: -148.660848 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -44.619 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: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -416.699724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.699724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.588160 (E_RNA) where: Base-Base interactions energy: -270.247 where: short stacking energy: -125.661 Base-Backbone interact. energy: 1.855 local terms energy: -149.195813 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -38.966 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: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -401.756124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.756124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.915051 (E_RNA) where: Base-Base interactions energy: -276.583 where: short stacking energy: -134.023 Base-Backbone interact. energy: 1.237 local terms energy: -126.569302 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -35.882 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: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -391.199360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.199360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.701187 (E_RNA) where: Base-Base interactions energy: -263.297 where: short stacking energy: -116.846 Base-Backbone interact. energy: -0.181 local terms energy: -128.222665 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -375.726557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.726557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.496791 (E_RNA) where: Base-Base interactions energy: -252.213 where: short stacking energy: -111.571 Base-Backbone interact. energy: -0.375 local terms energy: -124.908436 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -514.091149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.091149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.341974 (E_RNA) where: Base-Base interactions energy: -336.876 where: short stacking energy: -145.064 Base-Backbone interact. energy: -1.507 local terms energy: -175.958406 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -497.723203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.723203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.789062 (E_RNA) where: Base-Base interactions energy: -310.769 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.219 local terms energy: -186.800928 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -501.796613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.796613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.854567 (E_RNA) where: Base-Base interactions energy: -323.449 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.009 local terms energy: -179.396817 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -52.366 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: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -448.155880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.155880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.591237 (E_RNA) where: Base-Base interactions energy: -296.612 where: short stacking energy: -142.980 Base-Backbone interact. energy: -0.218 local terms energy: -151.761893 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -436.743964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.743964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.811929 (E_RNA) where: Base-Base interactions energy: -272.247 where: short stacking energy: -132.794 Base-Backbone interact. energy: -0.478 local terms energy: -165.086443 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -419.895888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.895888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.330422 (E_RNA) where: Base-Base interactions energy: -277.834 where: short stacking energy: -129.224 Base-Backbone interact. energy: -0.074 local terms energy: -142.422067 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -32.517 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: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -397.097313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.097313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.561672 (E_RNA) where: Base-Base interactions energy: -263.597 where: short stacking energy: -119.405 Base-Backbone interact. energy: -0.194 local terms energy: -133.770091 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -387.376943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.376943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.101499 (E_RNA) where: Base-Base interactions energy: -242.942 where: short stacking energy: -117.734 Base-Backbone interact. energy: -0.147 local terms energy: -145.012122 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -36.454 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: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -391.595343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.595343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.256624 (E_RNA) where: Base-Base interactions energy: -259.945 where: short stacking energy: -111.281 Base-Backbone interact. energy: -0.321 local terms energy: -131.990964 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -30.405 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: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -374.963845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.963845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.732321 (E_RNA) where: Base-Base interactions energy: -242.179 where: short stacking energy: -111.953 Base-Backbone interact. energy: -0.159 local terms energy: -133.394634 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -30.323 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: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -546.541345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.541345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.225843 (E_RNA) where: Base-Base interactions energy: -363.229 where: short stacking energy: -157.269 Base-Backbone interact. energy: -1.326 local terms energy: -182.670981 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -53.597 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: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -508.641528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.641528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.167776 (E_RNA) where: Base-Base interactions energy: -331.022 where: short stacking energy: -141.404 Base-Backbone interact. energy: -0.328 local terms energy: -177.817768 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -44.078 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: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -484.278880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.278880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.500193 (E_RNA) where: Base-Base interactions energy: -321.849 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.008 local terms energy: -162.642921 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -442.741444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.741444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.017134 (E_RNA) where: Base-Base interactions energy: -274.773 where: short stacking energy: -137.705 Base-Backbone interact. energy: -0.022 local terms energy: -168.221671 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -42.765 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: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -438.330723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.330723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.419501 (E_RNA) where: Base-Base interactions energy: -286.063 where: short stacking energy: -133.214 Base-Backbone interact. energy: -0.149 local terms energy: -152.206979 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -38.323 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: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -437.608543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.608543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.050767 (E_RNA) where: Base-Base interactions energy: -286.217 where: short stacking energy: -116.575 Base-Backbone interact. energy: 0.027 local terms energy: -151.861152 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -416.303357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.303357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.782845 (E_RNA) where: Base-Base interactions energy: -272.520 where: short stacking energy: -128.535 Base-Backbone interact. energy: -0.292 local terms energy: -143.970971 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -395.536853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.536853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.487551 (E_RNA) where: Base-Base interactions energy: -252.840 where: short stacking energy: -117.686 Base-Backbone interact. energy: -0.149 local terms energy: -143.498079 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -367.959164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.959164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.784329 (E_RNA) where: Base-Base interactions energy: -234.140 where: short stacking energy: -92.785 Base-Backbone interact. energy: -0.503 local terms energy: -134.140614 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -19.183 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -359.938341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.938341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.906470 (E_RNA) where: Base-Base interactions energy: -239.119 where: short stacking energy: -107.518 Base-Backbone interact. energy: 0.625 local terms energy: -122.412509 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -534.920913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.920913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.801786 (E_RNA) where: Base-Base interactions energy: -354.330 where: short stacking energy: -148.589 Base-Backbone interact. energy: -1.309 local terms energy: -180.162580 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -48.642 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: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -521.372670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.372670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.682648 (E_RNA) where: Base-Base interactions energy: -343.550 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.625 local terms energy: -177.507530 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -461.459401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.459401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.288403 (E_RNA) where: Base-Base interactions energy: -301.297 where: short stacking energy: -153.496 Base-Backbone interact. energy: -0.105 local terms energy: -160.886817 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -43.798 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: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -452.973366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.973366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.411605 (E_RNA) where: Base-Base interactions energy: -290.952 where: short stacking energy: -142.367 Base-Backbone interact. energy: -0.296 local terms energy: -162.164438 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -457.886738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.886738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.308398 (E_RNA) where: Base-Base interactions energy: -304.197 where: short stacking energy: -136.712 Base-Backbone interact. energy: -0.663 local terms energy: -153.448351 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -415.326801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.326801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.629511 (E_RNA) where: Base-Base interactions energy: -259.531 where: short stacking energy: -129.356 Base-Backbone interact. energy: -0.042 local terms energy: -156.056384 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -40.084 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: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -404.205778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.205778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.355507 (E_RNA) where: Base-Base interactions energy: -262.433 where: short stacking energy: -125.098 Base-Backbone interact. energy: -0.191 local terms energy: -141.731454 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -410.160692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.160692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.890165 (E_RNA) where: Base-Base interactions energy: -262.245 where: short stacking energy: -120.537 Base-Backbone interact. energy: 1.090 local terms energy: -149.735132 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -35.944 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: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -378.295560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.295560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.746313 (E_RNA) where: Base-Base interactions energy: -240.785 where: short stacking energy: -108.423 Base-Backbone interact. energy: -0.991 local terms energy: -136.970570 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -387.767319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.767319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.771678 (E_RNA) where: Base-Base interactions energy: -251.514 where: short stacking energy: -117.741 Base-Backbone interact. energy: -0.135 local terms energy: -137.122800 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -36.921 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: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -536.239233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.239233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.556558 (E_RNA) where: Base-Base interactions energy: -352.008 where: short stacking energy: -162.861 Base-Backbone interact. energy: -1.496 local terms energy: -183.052839 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -503.126747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.126747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.614117 (E_RNA) where: Base-Base interactions energy: -338.662 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.008 local terms energy: -164.944354 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -468.365586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.365586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.679270 (E_RNA) where: Base-Base interactions energy: -304.206 where: short stacking energy: -153.844 Base-Backbone interact. energy: -0.618 local terms energy: -163.855557 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -442.103463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.103463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.371187 (E_RNA) where: Base-Base interactions energy: -297.395 where: short stacking energy: -143.843 Base-Backbone interact. energy: -0.370 local terms energy: -144.605679 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -39.624 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: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -450.646626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.646626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.682017 (E_RNA) where: Base-Base interactions energy: -293.110 where: short stacking energy: -124.925 Base-Backbone interact. energy: -0.716 local terms energy: -156.856431 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -422.593954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.593954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.115039 (E_RNA) where: Base-Base interactions energy: -268.091 where: short stacking energy: -122.846 Base-Backbone interact. energy: -0.220 local terms energy: -154.804910 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -34.885 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: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -413.791030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.791030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.191349 (E_RNA) where: Base-Base interactions energy: -262.734 where: short stacking energy: -123.145 Base-Backbone interact. energy: 0.106 local terms energy: -152.563217 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -395.851041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.851041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.319614 (E_RNA) where: Base-Base interactions energy: -260.491 where: short stacking energy: -118.058 Base-Backbone interact. energy: -0.156 local terms energy: -135.672836 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -33.113 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: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -377.792285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.792285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.083538 (E_RNA) where: Base-Base interactions energy: -232.399 where: short stacking energy: -103.962 Base-Backbone interact. energy: -0.203 local terms energy: -145.481892 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -377.217022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.217022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.202282 (E_RNA) where: Base-Base interactions energy: -243.014 where: short stacking energy: -106.694 Base-Backbone interact. energy: -0.197 local terms energy: -134.991762 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -532.397168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.397168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.299957 (E_RNA) where: Base-Base interactions energy: -348.634 where: short stacking energy: -160.383 Base-Backbone interact. energy: -1.964 local terms energy: -182.701858 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -46.613 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: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -490.813716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.813716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.139847 (E_RNA) where: Base-Base interactions energy: -313.376 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.322 local terms energy: -177.442280 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -462.392593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.392593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.534547 (E_RNA) where: Base-Base interactions energy: -291.069 where: short stacking energy: -149.935 Base-Backbone interact. energy: 0.348 local terms energy: -171.813643 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -441.189149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.189149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.375331 (E_RNA) where: Base-Base interactions energy: -293.232 where: short stacking energy: -141.457 Base-Backbone interact. energy: -0.335 local terms energy: -147.808128 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -459.466323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.466323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.581693 (E_RNA) where: Base-Base interactions energy: -305.814 where: short stacking energy: -139.110 Base-Backbone interact. energy: 2.198 local terms energy: -155.965501 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -43.799 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: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -421.365503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.365503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.738101 (E_RNA) where: Base-Base interactions energy: -279.964 where: short stacking energy: -119.575 Base-Backbone interact. energy: -0.037 local terms energy: -141.737246 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -396.399167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.399167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.891262 (E_RNA) where: Base-Base interactions energy: -243.648 where: short stacking energy: -110.764 Base-Backbone interact. energy: -0.201 local terms energy: -153.043142 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -33.923 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: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -394.718525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.718525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.065996 (E_RNA) where: Base-Base interactions energy: -243.589 where: short stacking energy: -111.638 Base-Backbone interact. energy: -0.363 local terms energy: -151.113488 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -32.455 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: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -369.643855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.643855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.222570 (E_RNA) where: Base-Base interactions energy: -236.702 where: short stacking energy: -95.488 Base-Backbone interact. energy: -0.432 local terms energy: -133.088439 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -22.874 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: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -377.306709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.306709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.225525 (E_RNA) where: Base-Base interactions energy: -263.221 where: short stacking energy: -128.158 Base-Backbone interact. energy: 0.157 local terms energy: -115.161567 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -32.617 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: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -529.824534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.824534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.984654 (E_RNA) where: Base-Base interactions energy: -355.800 where: short stacking energy: -148.434 Base-Backbone interact. energy: -2.966 local terms energy: -171.219281 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -479.173873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.173873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.478657 (E_RNA) where: Base-Base interactions energy: -301.547 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.168 local terms energy: -177.763698 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -50.624 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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -487.121488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.121488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.635102 (E_RNA) where: Base-Base interactions energy: -317.590 where: short stacking energy: -154.767 Base-Backbone interact. energy: -0.073 local terms energy: -169.971758 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -461.482531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.482531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.203055 (E_RNA) where: Base-Base interactions energy: -310.984 where: short stacking energy: -139.963 Base-Backbone interact. energy: -0.053 local terms energy: -151.166097 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -47.224 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: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -432.110851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.110851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.241598 (E_RNA) where: Base-Base interactions energy: -287.586 where: short stacking energy: -135.136 Base-Backbone interact. energy: -0.151 local terms energy: -144.504114 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -38.799 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: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -435.794103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.794103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.142596 (E_RNA) where: Base-Base interactions energy: -278.734 where: short stacking energy: -137.810 Base-Backbone interact. energy: 0.890 local terms energy: -159.298649 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -423.981069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.981069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.245792 (E_RNA) where: Base-Base interactions energy: -275.620 where: short stacking energy: -130.883 Base-Backbone interact. energy: 0.475 local terms energy: -149.101040 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -403.796267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.796267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.094248 (E_RNA) where: Base-Base interactions energy: -253.559 where: short stacking energy: -109.259 Base-Backbone interact. energy: -0.202 local terms energy: -150.333560 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -33.741 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: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -389.429956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.429956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.945427 (E_RNA) where: Base-Base interactions energy: -246.235 where: short stacking energy: -114.725 Base-Backbone interact. energy: -0.312 local terms energy: -143.397690 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -30.936 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: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -357.125677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.125677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.350265 (E_RNA) where: Base-Base interactions energy: -229.640 where: short stacking energy: -88.505 Base-Backbone interact. energy: -0.336 local terms energy: -127.374430 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -21.189 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: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -530.416012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.416012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.764140 (E_RNA) where: Base-Base interactions energy: -354.052 where: short stacking energy: -163.926 Base-Backbone interact. energy: -1.290 local terms energy: -175.422273 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -50.536 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: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -480.712194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.712194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.033122 (E_RNA) where: Base-Base interactions energy: -312.492 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.090 local terms energy: -168.451010 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -45.040 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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -511.562636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.562636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.968848 (E_RNA) where: Base-Base interactions energy: -335.211 where: short stacking energy: -166.232 Base-Backbone interact. energy: 0.967 local terms energy: -177.725292 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -464.905049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.905049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.580375 (E_RNA) where: Base-Base interactions energy: -308.902 where: short stacking energy: -147.903 Base-Backbone interact. energy: -0.294 local terms energy: -156.384808 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -40.191 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: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -451.554099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.554099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.178941 (E_RNA) where: Base-Base interactions energy: -289.128 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.138 local terms energy: -162.913258 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -43.441 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: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -426.522941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.522941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.023553 (E_RNA) where: Base-Base interactions energy: -262.277 where: short stacking energy: -121.145 Base-Backbone interact. energy: -0.060 local terms energy: -164.686349 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -404.964913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.964913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.333906 (E_RNA) where: Base-Base interactions energy: -257.222 where: short stacking energy: -106.252 Base-Backbone interact. energy: -0.058 local terms energy: -148.054191 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -35.265 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: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -412.303238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.303238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.813877 (E_RNA) where: Base-Base interactions energy: -263.883 where: short stacking energy: -106.798 Base-Backbone interact. energy: -0.110 local terms energy: -148.821010 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -30.190 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: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -368.348720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.348720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.045992 (E_RNA) where: Base-Base interactions energy: -241.025 where: short stacking energy: -107.980 Base-Backbone interact. energy: -0.718 local terms energy: -127.302671 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -27.759 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -380.903800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.903800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.183716 (E_RNA) where: Base-Base interactions energy: -241.248 where: short stacking energy: -106.071 Base-Backbone interact. energy: -1.081 local terms energy: -138.854492 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -518.907811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.907811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.989440 (E_RNA) where: Base-Base interactions energy: -333.987 where: short stacking energy: -164.812 Base-Backbone interact. energy: -2.242 local terms energy: -182.760446 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -514.976975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.976975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.635147 (E_RNA) where: Base-Base interactions energy: -334.902 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.062 local terms energy: -180.671165 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -51.226 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: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -471.806285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.806285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.346156 (E_RNA) where: Base-Base interactions energy: -303.121 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.390 local terms energy: -168.835231 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -43.217 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: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -444.457813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.457813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.490658 (E_RNA) where: Base-Base interactions energy: -298.567 where: short stacking energy: -142.594 Base-Backbone interact. energy: -0.276 local terms energy: -145.647680 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -439.941568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.941568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.771521 (E_RNA) where: Base-Base interactions energy: -280.892 where: short stacking energy: -139.032 Base-Backbone interact. energy: -0.294 local terms energy: -160.585522 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -42.791 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: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -435.624527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.624527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.639355 (E_RNA) where: Base-Base interactions energy: -281.384 where: short stacking energy: -136.180 Base-Backbone interact. energy: -0.997 local terms energy: -153.259054 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.015 (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: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -430.853757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.853757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.575694 (E_RNA) where: Base-Base interactions energy: -283.429 where: short stacking energy: -124.517 Base-Backbone interact. energy: -0.570 local terms energy: -147.576588 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -36.217 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: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -394.812421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.812421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.962246 (E_RNA) where: Base-Base interactions energy: -250.662 where: short stacking energy: -113.740 Base-Backbone interact. energy: -0.368 local terms energy: -143.932766 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -380.564792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.564792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.169627 (E_RNA) where: Base-Base interactions energy: -254.880 where: short stacking energy: -123.123 Base-Backbone interact. energy: 0.370 local terms energy: -128.660143 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -30.882 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: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -367.562828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.562828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.676182 (E_RNA) where: Base-Base interactions energy: -244.901 where: short stacking energy: -102.372 Base-Backbone interact. energy: -0.407 local terms energy: -122.368246 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -25.871 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: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -521.271118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.271118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.976542 (E_RNA) where: Base-Base interactions energy: -342.872 where: short stacking energy: -177.695 Base-Backbone interact. energy: -0.519 local terms energy: -178.584904 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -56.842 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: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -518.127216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.127216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.229589 (E_RNA) where: Base-Base interactions energy: -348.694 where: short stacking energy: -155.860 Base-Backbone interact. energy: -0.968 local terms energy: -168.568057 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -49.376 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: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -494.570164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.570164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.883585 (E_RNA) where: Base-Base interactions energy: -325.612 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.067 local terms energy: -169.205566 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -476.721692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.721692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.779742 (E_RNA) where: Base-Base interactions energy: -306.085 where: short stacking energy: -138.881 Base-Backbone interact. energy: 0.660 local terms energy: -172.355336 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -46.449 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: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -414.318107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.318107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.794859 (E_RNA) where: Base-Base interactions energy: -259.726 where: short stacking energy: -120.199 Base-Backbone interact. energy: -0.097 local terms energy: -154.972135 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -32.967 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: 168 Temperature: 1.150000 Total energy: -428.210326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.210326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.989155 (E_RNA) where: Base-Base interactions energy: -268.168 where: short stacking energy: -116.288 Base-Backbone interact. energy: -0.139 local terms energy: -160.681859 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -35.371 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: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -405.806454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.806454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.134659 (E_RNA) where: Base-Base interactions energy: -261.260 where: short stacking energy: -123.375 Base-Backbone interact. energy: -0.441 local terms energy: -144.434088 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -36.266 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: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -384.697686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.697686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.446974 (E_RNA) where: Base-Base interactions energy: -244.730 where: short stacking energy: -104.824 Base-Backbone interact. energy: -0.151 local terms energy: -140.565824 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -31.118 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: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -402.318841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.318841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.841399 (E_RNA) where: Base-Base interactions energy: -261.741 where: short stacking energy: -117.936 Base-Backbone interact. energy: -0.358 local terms energy: -140.742216 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -30.263 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: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -358.635421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.635421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.271551 (E_RNA) where: Base-Base interactions energy: -238.616 where: short stacking energy: -101.072 Base-Backbone interact. energy: 0.971 local terms energy: -121.626573 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -31.621 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: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -521.989194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.989194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.837830 (E_RNA) where: Base-Base interactions energy: -345.723 where: short stacking energy: -173.299 Base-Backbone interact. energy: -0.056 local terms energy: -177.059186 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -50.053 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: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -496.977031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.977031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.408202 (E_RNA) where: Base-Base interactions energy: -334.651 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.686 local terms energy: -162.071018 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -526.582125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.582125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.757368 (E_RNA) where: Base-Base interactions energy: -348.795 where: short stacking energy: -155.862 Base-Backbone interact. energy: -1.468 local terms energy: -176.493783 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -49.466 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: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -471.942950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.942950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.314164 (E_RNA) where: Base-Base interactions energy: -308.242 where: short stacking energy: -142.399 Base-Backbone interact. energy: 0.646 local terms energy: -164.718618 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -45.671 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: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -428.190848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.190848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.328298 (E_RNA) where: Base-Base interactions energy: -290.100 where: short stacking energy: -135.050 Base-Backbone interact. energy: -0.344 local terms energy: -137.884548 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -30.883 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: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -404.119202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.119202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.739966 (E_RNA) where: Base-Base interactions energy: -260.791 where: short stacking energy: -122.416 Base-Backbone interact. energy: 0.356 local terms energy: -144.305237 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -34.957 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: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -392.848063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.848063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.266986 (E_RNA) where: Base-Base interactions energy: -258.356 where: short stacking energy: -117.330 Base-Backbone interact. energy: -0.067 local terms energy: -134.843458 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -413.859130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.859130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.741996 (E_RNA) where: Base-Base interactions energy: -273.392 where: short stacking energy: -133.424 Base-Backbone interact. energy: -0.557 local terms energy: -140.793757 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -39.370 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: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -379.338967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.338967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.052472 (E_RNA) where: Base-Base interactions energy: -256.037 where: short stacking energy: -106.375 Base-Backbone interact. energy: -0.318 local terms energy: -123.697081 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -348.338950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.338950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.521289 (E_RNA) where: Base-Base interactions energy: -219.247 where: short stacking energy: -100.045 Base-Backbone interact. energy: -0.392 local terms energy: -128.882836 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -32.007 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: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -528.545473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.545473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.705981 (E_RNA) where: Base-Base interactions energy: -342.250 where: short stacking energy: -173.355 Base-Backbone interact. energy: -0.088 local terms energy: -186.367867 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -55.088 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: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -510.094099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.094099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.736591 (E_RNA) where: Base-Base interactions energy: -348.917 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.027 local terms energy: -161.792697 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -47.591 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: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -499.024088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.024088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.374149 (E_RNA) where: Base-Base interactions energy: -329.246 where: short stacking energy: -151.255 Base-Backbone interact. energy: -0.019 local terms energy: -170.109074 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -45.847 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: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -476.650834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.650834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.009110 (E_RNA) where: Base-Base interactions energy: -321.793 where: short stacking energy: -144.898 Base-Backbone interact. energy: -1.396 local terms energy: -153.820101 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -413.772697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.772697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.057200 (E_RNA) where: Base-Base interactions energy: -260.779 where: short stacking energy: -121.381 Base-Backbone interact. energy: -0.618 local terms energy: -153.660068 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -33.587 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: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -416.332942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.332942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.410052 (E_RNA) where: Base-Base interactions energy: -269.000 where: short stacking energy: -124.628 Base-Backbone interact. energy: 0.505 local terms energy: -147.914669 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -412.546693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.546693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.145758 (E_RNA) where: Base-Base interactions energy: -262.175 where: short stacking energy: -116.822 Base-Backbone interact. energy: -0.181 local terms energy: -150.790379 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -389.770250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.770250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.255751 (E_RNA) where: Base-Base interactions energy: -259.881 where: short stacking energy: -117.577 Base-Backbone interact. energy: -0.530 local terms energy: -129.844825 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -377.396586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.396586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.835155 (E_RNA) where: Base-Base interactions energy: -235.346 where: short stacking energy: -112.231 Base-Backbone interact. energy: -0.031 local terms energy: -142.457889 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -27.478 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: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -367.730362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.730362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.123291 (E_RNA) where: Base-Base interactions energy: -235.536 where: short stacking energy: -94.273 Base-Backbone interact. energy: 0.316 local terms energy: -132.903970 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -25.910 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: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -531.359194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.359194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.533109 (E_RNA) where: Base-Base interactions energy: -339.861 where: short stacking energy: -173.442 Base-Backbone interact. energy: -0.006 local terms energy: -191.666151 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -54.376 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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -516.406219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.406219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.136563 (E_RNA) where: Base-Base interactions energy: -339.479 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.387 local terms energy: -177.269780 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -49.352 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: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -504.129464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.129464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.641764 (E_RNA) where: Base-Base interactions energy: -335.124 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.631 local terms energy: -168.887173 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -49.338 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: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -483.002471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.002471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.329305 (E_RNA) where: Base-Base interactions energy: -318.968 where: short stacking energy: -146.464 Base-Backbone interact. energy: 0.524 local terms energy: -164.885645 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -423.915895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.915895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.211487 (E_RNA) where: Base-Base interactions energy: -271.996 where: short stacking energy: -129.358 Base-Backbone interact. energy: -0.345 local terms energy: -151.869882 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -416.771603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.771603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.103697 (E_RNA) where: Base-Base interactions energy: -272.386 where: short stacking energy: -121.990 Base-Backbone interact. energy: -0.090 local terms energy: -144.627902 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -407.764771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.764771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.543086 (E_RNA) where: Base-Base interactions energy: -264.012 where: short stacking energy: -121.928 Base-Backbone interact. energy: -0.425 local terms energy: -144.105701 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -409.063859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.063859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.320672 (E_RNA) where: Base-Base interactions energy: -259.901 where: short stacking energy: -117.922 Base-Backbone interact. energy: -0.006 local terms energy: -149.413792 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -35.692 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: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -389.854644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.854644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.094778 (E_RNA) where: Base-Base interactions energy: -246.369 where: short stacking energy: -109.509 Base-Backbone interact. energy: -0.981 local terms energy: -142.744281 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -26.010 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -341.516251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.516251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.608133 (E_RNA) where: Base-Base interactions energy: -234.459 where: short stacking energy: -106.499 Base-Backbone interact. energy: -0.524 local terms energy: -106.625027 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -27.231 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: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -523.193760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.193760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.561240 (E_RNA) where: Base-Base interactions energy: -338.225 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.060 local terms energy: -185.276226 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -510.038466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.038466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.791368 (E_RNA) where: Base-Base interactions energy: -332.702 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.164 local terms energy: -177.925142 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -52.917 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: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -507.992730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.992730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.027300 (E_RNA) where: Base-Base interactions energy: -338.750 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.133 local terms energy: -170.143422 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -47.606 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: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -481.284326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.284326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.726820 (E_RNA) where: Base-Base interactions energy: -311.956 where: short stacking energy: -134.639 Base-Backbone interact. energy: -1.347 local terms energy: -168.422973 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -418.130388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.130388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.190973 (E_RNA) where: Base-Base interactions energy: -257.577 where: short stacking energy: -117.716 Base-Backbone interact. energy: -0.575 local terms energy: -160.038084 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -37.784 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: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -412.105641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.105641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.437578 (E_RNA) where: Base-Base interactions energy: -261.795 where: short stacking energy: -114.402 Base-Backbone interact. energy: 1.433 local terms energy: -152.075453 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -397.419871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.419871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.823032 (E_RNA) where: Base-Base interactions energy: -265.687 where: short stacking energy: -107.179 Base-Backbone interact. energy: 0.231 local terms energy: -132.366847 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -23.805 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: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -370.927983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.927983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.378664 (E_RNA) where: Base-Base interactions energy: -234.032 where: short stacking energy: -101.287 Base-Backbone interact. energy: 0.276 local terms energy: -137.622637 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -389.154193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.154193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.692450 (E_RNA) where: Base-Base interactions energy: -249.124 where: short stacking energy: -106.148 Base-Backbone interact. energy: -0.407 local terms energy: -140.160795 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -31.005 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: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -351.220062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.220062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.903549 (E_RNA) where: Base-Base interactions energy: -232.531 where: short stacking energy: -97.415 Base-Backbone interact. energy: -0.334 local terms energy: -119.038392 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -23.907 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: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -516.570123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.570123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.672649 (E_RNA) where: Base-Base interactions energy: -333.923 where: short stacking energy: -149.761 Base-Backbone interact. energy: -0.121 local terms energy: -182.628299 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -509.931802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.931802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.717470 (E_RNA) where: Base-Base interactions energy: -333.755 where: short stacking energy: -163.039 Base-Backbone interact. energy: 0.001 local terms energy: -176.963083 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -50.476 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: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -496.002800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.002800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.302207 (E_RNA) where: Base-Base interactions energy: -324.779 where: short stacking energy: -155.046 Base-Backbone interact. energy: 0.008 local terms energy: -171.531514 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -448.283692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.283692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.626632 (E_RNA) where: Base-Base interactions energy: -285.809 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.204 local terms energy: -162.613532 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -42.941 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: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -473.621951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.621951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.969290 (E_RNA) where: Base-Base interactions energy: -313.073 where: short stacking energy: -146.023 Base-Backbone interact. energy: -0.487 local terms energy: -160.409534 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -411.412799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.412799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.921531 (E_RNA) where: Base-Base interactions energy: -268.237 where: short stacking energy: -124.492 Base-Backbone interact. energy: -0.163 local terms energy: -143.521465 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -34.809 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: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -404.452450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.452450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.614508 (E_RNA) where: Base-Base interactions energy: -256.347 where: short stacking energy: -115.004 Base-Backbone interact. energy: -0.032 local terms energy: -149.235312 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -387.340401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.340401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.121965 (E_RNA) where: Base-Base interactions energy: -249.446 where: short stacking energy: -98.909 Base-Backbone interact. energy: 0.975 local terms energy: -139.651120 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -374.975967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.975967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.470502 (E_RNA) where: Base-Base interactions energy: -243.360 where: short stacking energy: -112.821 Base-Backbone interact. energy: -0.226 local terms energy: -131.885066 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -361.839831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.839831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.504716 (E_RNA) where: Base-Base interactions energy: -222.879 where: short stacking energy: -98.765 Base-Backbone interact. energy: -0.230 local terms energy: -139.396096 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -28.553 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: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -532.755049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.755049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.774575 (E_RNA) where: Base-Base interactions energy: -351.703 where: short stacking energy: -174.896 Base-Backbone interact. energy: -0.219 local terms energy: -180.852087 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -502.306347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.306347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.663280 (E_RNA) where: Base-Base interactions energy: -327.576 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.055 local terms energy: -175.032043 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -45.909 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: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -474.896020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.896020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.433498 (E_RNA) where: Base-Base interactions energy: -304.967 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.373 local terms energy: -170.093310 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -44.106 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: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -440.113411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.113411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.702166 (E_RNA) where: Base-Base interactions energy: -297.797 where: short stacking energy: -138.047 Base-Backbone interact. energy: -0.068 local terms energy: -142.836692 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -39.644 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: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -441.996541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.996541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.948391 (E_RNA) where: Base-Base interactions energy: -281.962 where: short stacking energy: -125.813 Base-Backbone interact. energy: -0.612 local terms energy: -160.374234 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -40.445 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: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -424.104239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.104239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.473573 (E_RNA) where: Base-Base interactions energy: -276.180 where: short stacking energy: -127.949 Base-Backbone interact. energy: -0.199 local terms energy: -148.093980 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -35.245 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: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -415.523738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.523738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.961370 (E_RNA) where: Base-Base interactions energy: -283.480 where: short stacking energy: -134.657 Base-Backbone interact. energy: 1.363 local terms energy: -133.845066 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -400.866422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.866422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.062556 (E_RNA) where: Base-Base interactions energy: -258.164 where: short stacking energy: -121.021 Base-Backbone interact. energy: -0.096 local terms energy: -142.802208 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -372.466816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.466816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.090445 (E_RNA) where: Base-Base interactions energy: -232.594 where: short stacking energy: -99.894 Base-Backbone interact. energy: -0.250 local terms energy: -140.246559 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -376.726820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.726820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.814073 (E_RNA) where: Base-Base interactions energy: -233.566 where: short stacking energy: -99.331 Base-Backbone interact. energy: -0.196 local terms energy: -143.052813 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -30.370 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: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -520.957342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.957342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.073567 (E_RNA) where: Base-Base interactions energy: -347.540 where: short stacking energy: -155.925 Base-Backbone interact. energy: -0.436 local terms energy: -173.097957 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -482.498612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.498612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.897277 (E_RNA) where: Base-Base interactions energy: -305.326 where: short stacking energy: -154.429 Base-Backbone interact. energy: -0.077 local terms energy: -177.494122 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -51.775 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: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -476.122292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.122292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.661566 (E_RNA) where: Base-Base interactions energy: -303.671 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.013 local terms energy: -172.977100 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -440.834295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.834295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.179132 (E_RNA) where: Base-Base interactions energy: -298.205 where: short stacking energy: -139.148 Base-Backbone interact. energy: 0.361 local terms energy: -143.335342 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -42.390 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: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -444.900207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.900207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.272801 (E_RNA) where: Base-Base interactions energy: -291.217 where: short stacking energy: -122.057 Base-Backbone interact. energy: -2.375 local terms energy: -151.680670 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -37.369 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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -413.432085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.432085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.657196 (E_RNA) where: Base-Base interactions energy: -262.320 where: short stacking energy: -114.994 Base-Backbone interact. energy: -0.173 local terms energy: -151.164965 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -33.118 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: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -395.995285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.995285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.144721 (E_RNA) where: Base-Base interactions energy: -271.401 where: short stacking energy: -109.233 Base-Backbone interact. energy: 1.556 local terms energy: -126.299979 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -34.723 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: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -410.107881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.107881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.427100 (E_RNA) where: Base-Base interactions energy: -259.985 where: short stacking energy: -125.923 Base-Backbone interact. energy: -0.248 local terms energy: -150.193682 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -362.714197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.714197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.065080 (E_RNA) where: Base-Base interactions energy: -233.179 where: short stacking energy: -95.009 Base-Backbone interact. energy: 0.770 local terms energy: -130.656234 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -26.972 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: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -363.660951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.660951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.320500 (E_RNA) where: Base-Base interactions energy: -233.314 where: short stacking energy: -105.637 Base-Backbone interact. energy: -0.297 local terms energy: -130.709525 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -34.020 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: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -491.353175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.353175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.487137 (E_RNA) where: Base-Base interactions energy: -311.256 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.111 local terms energy: -180.119483 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -49.098 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: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -507.899925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.899925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.993742 (E_RNA) where: Base-Base interactions energy: -339.337 where: short stacking energy: -158.761 Base-Backbone interact. energy: 0.923 local terms energy: -169.579560 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -491.733963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.733963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.510766 (E_RNA) where: Base-Base interactions energy: -332.002 where: short stacking energy: -173.771 Base-Backbone interact. energy: -0.066 local terms energy: -160.442390 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -457.720402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.720402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.493597 (E_RNA) where: Base-Base interactions energy: -295.547 where: short stacking energy: -148.331 Base-Backbone interact. energy: -0.116 local terms energy: -162.830662 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -425.396691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.396691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.729661 (E_RNA) where: Base-Base interactions energy: -267.651 where: short stacking energy: -126.895 Base-Backbone interact. energy: 0.417 local terms energy: -158.495753 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -37.305 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: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -425.477453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.477453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.096315 (E_RNA) where: Base-Base interactions energy: -282.525 where: short stacking energy: -123.873 Base-Backbone interact. energy: -1.824 local terms energy: -141.746869 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -408.627739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.627739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.751709 (E_RNA) where: Base-Base interactions energy: -258.367 where: short stacking energy: -116.601 Base-Backbone interact. energy: -0.821 local terms energy: -149.563642 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -384.762336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.762336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.859552 (E_RNA) where: Base-Base interactions energy: -238.447 where: short stacking energy: -114.567 Base-Backbone interact. energy: -0.485 local terms energy: -146.927507 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -27.553 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: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -384.948311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.948311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.289776 (E_RNA) where: Base-Base interactions energy: -248.214 where: short stacking energy: -111.561 Base-Backbone interact. energy: -0.443 local terms energy: -137.632354 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -358.609930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.609930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.649962 (E_RNA) where: Base-Base interactions energy: -221.907 where: short stacking energy: -85.954 Base-Backbone interact. energy: -0.623 local terms energy: -136.119167 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -15.622 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: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -496.342101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.342101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.036291 (E_RNA) where: Base-Base interactions energy: -318.659 where: short stacking energy: -164.160 Base-Backbone interact. energy: -1.006 local terms energy: -177.371200 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -48.619 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: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -513.637831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.637831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.433945 (E_RNA) where: Base-Base interactions energy: -343.660 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.036 local terms energy: -170.737312 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -48.243 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: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -479.360712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.360712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.629018 (E_RNA) where: Base-Base interactions energy: -307.673 where: short stacking energy: -151.433 Base-Backbone interact. energy: 0.799 local terms energy: -172.755312 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -446.850821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.850821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.134076 (E_RNA) where: Base-Base interactions energy: -292.327 where: short stacking energy: -133.561 Base-Backbone interact. energy: 0.583 local terms energy: -155.389658 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -435.564576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.564576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.613755 (E_RNA) where: Base-Base interactions energy: -274.538 where: short stacking energy: -137.548 Base-Backbone interact. energy: -0.100 local terms energy: -161.975722 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -416.664762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.664762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.023870 (E_RNA) where: Base-Base interactions energy: -280.920 where: short stacking energy: -126.100 Base-Backbone interact. energy: -0.085 local terms energy: -136.018832 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -449.079561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.079561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.603008 (E_RNA) where: Base-Base interactions energy: -304.845 where: short stacking energy: -135.594 Base-Backbone interact. energy: -0.112 local terms energy: -144.645948 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -38.574 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: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -394.611161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.611161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.866554 (E_RNA) where: Base-Base interactions energy: -253.539 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.389 local terms energy: -140.938443 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -377.414873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.414873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.650437 (E_RNA) where: Base-Base interactions energy: -244.202 where: short stacking energy: -107.449 Base-Backbone interact. energy: -0.287 local terms energy: -133.161242 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -357.552830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.552830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.076536 (E_RNA) where: Base-Base interactions energy: -244.704 where: short stacking energy: -103.302 Base-Backbone interact. energy: -0.432 local terms energy: -112.940494 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -22.640 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: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -532.640866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.640866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.121498 (E_RNA) where: Base-Base interactions energy: -355.431 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.027 local terms energy: -177.663666 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -495.946253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.946253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.121928 (E_RNA) where: Base-Base interactions energy: -318.328 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.031 local terms energy: -177.762614 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -51.335 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: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -489.936199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.936199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.499242 (E_RNA) where: Base-Base interactions energy: -320.009 where: short stacking energy: -154.341 Base-Backbone interact. energy: -0.087 local terms energy: -170.402522 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -46.868 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: 178 Temperature: 1.050000 Total energy: -457.943069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.943069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.445255 (E_RNA) where: Base-Base interactions energy: -300.562 where: short stacking energy: -146.425 Base-Backbone interact. energy: -0.030 local terms energy: -157.853382 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -437.739525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.739525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.105812 (E_RNA) where: Base-Base interactions energy: -279.768 where: short stacking energy: -132.082 Base-Backbone interact. energy: 1.824 local terms energy: -160.162433 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -420.891448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.891448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.083744 (E_RNA) where: Base-Base interactions energy: -278.024 where: short stacking energy: -129.522 Base-Backbone interact. energy: 1.758 local terms energy: -144.818433 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -403.300681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.300681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.839657 (E_RNA) where: Base-Base interactions energy: -271.371 where: short stacking energy: -116.897 Base-Backbone interact. energy: -0.018 local terms energy: -132.450806 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -27.079 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -388.483549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.483549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.554757 (E_RNA) where: Base-Base interactions energy: -240.950 where: short stacking energy: -104.615 Base-Backbone interact. energy: -0.171 local terms energy: -147.433856 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -28.673 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: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -389.804475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.804475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.662990 (E_RNA) where: Base-Base interactions energy: -266.686 where: short stacking energy: -109.419 Base-Backbone interact. energy: 0.491 local terms energy: -124.467414 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -368.724717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.724717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.536464 (E_RNA) where: Base-Base interactions energy: -224.496 where: short stacking energy: -99.937 Base-Backbone interact. energy: 0.007 local terms energy: -145.047941 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -30.034 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: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -519.568163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.568163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.039401 (E_RNA) where: Base-Base interactions energy: -348.204 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.299 local terms energy: -171.536428 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -48.440 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: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -500.961290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.961290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.335487 (E_RNA) where: Base-Base interactions energy: -321.610 where: short stacking energy: -164.353 Base-Backbone interact. energy: 0.638 local terms energy: -180.363263 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -504.232002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.232002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.327423 (E_RNA) where: Base-Base interactions energy: -331.901 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.030 local terms energy: -172.396569 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -441.777324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.777324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.531650 (E_RNA) where: Base-Base interactions energy: -287.734 where: short stacking energy: -139.985 Base-Backbone interact. energy: -0.940 local terms energy: -153.858095 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -39.668 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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -424.852427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.852427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.029678 (E_RNA) where: Base-Base interactions energy: -267.320 where: short stacking energy: -126.295 Base-Backbone interact. energy: -0.238 local terms energy: -157.472206 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -412.879068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.879068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.985468 (E_RNA) where: Base-Base interactions energy: -274.822 where: short stacking energy: -127.479 Base-Backbone interact. energy: -0.185 local terms energy: -137.979182 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -32.909 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: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -407.798610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.798610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.258687 (E_RNA) where: Base-Base interactions energy: -274.494 where: short stacking energy: -132.823 Base-Backbone interact. energy: 0.404 local terms energy: -134.168581 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -380.718920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.718920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.713626 (E_RNA) where: Base-Base interactions energy: -241.127 where: short stacking energy: -101.993 Base-Backbone interact. energy: -0.360 local terms energy: -140.227410 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -27.305 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: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -409.373237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.373237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.680894 (E_RNA) where: Base-Base interactions energy: -266.214 where: short stacking energy: -125.303 Base-Backbone interact. energy: -0.141 local terms energy: -143.325846 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -35.058 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: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -366.517658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.517658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.356071 (E_RNA) where: Base-Base interactions energy: -227.859 where: short stacking energy: -104.633 Base-Backbone interact. energy: -0.219 local terms energy: -139.277806 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -33.603 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: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -512.010071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.010071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.397707 (E_RNA) where: Base-Base interactions energy: -333.755 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.172 local terms energy: -178.471005 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -486.485493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.485493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.841427 (E_RNA) where: Base-Base interactions energy: -312.665 where: short stacking energy: -157.956 Base-Backbone interact. energy: 0.265 local terms energy: -174.441427 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -482.557474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.557474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.898676 (E_RNA) where: Base-Base interactions energy: -309.008 where: short stacking energy: -147.267 Base-Backbone interact. energy: -0.090 local terms energy: -173.800469 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -446.930735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.930735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.441948 (E_RNA) where: Base-Base interactions energy: -289.728 where: short stacking energy: -129.655 Base-Backbone interact. energy: -0.437 local terms energy: -157.276706 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -37.943 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: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -438.123198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.123198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.467177 (E_RNA) where: Base-Base interactions energy: -288.277 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.924 local terms energy: -149.266425 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -40.017 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: 180 Temperature: 1.150000 Total energy: -420.243305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.243305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.583792 (E_RNA) where: Base-Base interactions energy: -258.941 where: short stacking energy: -119.043 Base-Backbone interact. energy: -1.227 local terms energy: -161.415541 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -28.998 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: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -413.802305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.802305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.897868 (E_RNA) where: Base-Base interactions energy: -269.402 where: short stacking energy: -130.747 Base-Backbone interact. energy: 1.903 local terms energy: -146.398254 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -37.662 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: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -418.888119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.888119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.534752 (E_RNA) where: Base-Base interactions energy: -262.406 where: short stacking energy: -115.274 Base-Backbone interact. energy: 1.124 local terms energy: -158.253046 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -33.741 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: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -379.427636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.427636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.255878 (E_RNA) where: Base-Base interactions energy: -239.134 where: short stacking energy: -107.900 Base-Backbone interact. energy: -0.127 local terms energy: -140.994248 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -343.615997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.615997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.904557 (E_RNA) where: Base-Base interactions energy: -221.552 where: short stacking energy: -94.999 Base-Backbone interact. energy: -1.302 local terms energy: -121.051343 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -20.097 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: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -533.877835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.877835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.492536 (E_RNA) where: Base-Base interactions energy: -357.229 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.124 local terms energy: -177.139471 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -46.383 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -481.986819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.986819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.053600 (E_RNA) where: Base-Base interactions energy: -314.595 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.230 local terms energy: -167.228887 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -503.270865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.270865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.515206 (E_RNA) where: Base-Base interactions energy: -330.470 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.422 local terms energy: -172.623941 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -445.237683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.237683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.599420 (E_RNA) where: Base-Base interactions energy: -277.047 where: short stacking energy: -125.603 Base-Backbone interact. energy: -0.382 local terms energy: -168.170294 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -37.690 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: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -440.861789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.861789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.641678 (E_RNA) where: Base-Base interactions energy: -292.088 where: short stacking energy: -142.887 Base-Backbone interact. energy: -0.799 local terms energy: -148.754837 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -39.719 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: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -418.328105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.328105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.417535 (E_RNA) where: Base-Base interactions energy: -262.541 where: short stacking energy: -118.012 Base-Backbone interact. energy: -0.097 local terms energy: -155.778952 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -433.531420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.531420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.246954 (E_RNA) where: Base-Base interactions energy: -278.822 where: short stacking energy: -133.935 Base-Backbone interact. energy: 0.192 local terms energy: -155.616754 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -393.189987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.189987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.588053 (E_RNA) where: Base-Base interactions energy: -247.925 where: short stacking energy: -108.809 Base-Backbone interact. energy: -0.047 local terms energy: -145.616266 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -380.273809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.273809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.753157 (E_RNA) where: Base-Base interactions energy: -237.742 where: short stacking energy: -106.277 Base-Backbone interact. energy: -0.170 local terms energy: -142.840969 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -34.305 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -334.096807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.096807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.730280 (E_RNA) where: Base-Base interactions energy: -219.471 where: short stacking energy: -88.099 Base-Backbone interact. energy: -1.609 local terms energy: -113.649979 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -13.549 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: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -514.334291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.334291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.690723 (E_RNA) where: Base-Base interactions energy: -337.678 where: short stacking energy: -153.030 Base-Backbone interact. energy: -0.160 local terms energy: -176.852814 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -48.275 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: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -497.870375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.870375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.500518 (E_RNA) where: Base-Base interactions energy: -324.503 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.013 local terms energy: -173.984539 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -51.826 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: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -448.720669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.720669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.121806 (E_RNA) where: Base-Base interactions energy: -292.330 where: short stacking energy: -148.103 Base-Backbone interact. energy: 0.011 local terms energy: -156.802533 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -460.726513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.726513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.151343 (E_RNA) where: Base-Base interactions energy: -297.564 where: short stacking energy: -145.425 Base-Backbone interact. energy: 0.422 local terms energy: -164.009394 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -441.170505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.170505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.779608 (E_RNA) where: Base-Base interactions energy: -286.457 where: short stacking energy: -140.309 Base-Backbone interact. energy: -0.093 local terms energy: -155.230318 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -42.817 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: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -436.121054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.121054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.256485 (E_RNA) where: Base-Base interactions energy: -284.723 where: short stacking energy: -135.808 Base-Backbone interact. energy: 2.045 local terms energy: -153.579029 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -412.654195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.654195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.185413 (E_RNA) where: Base-Base interactions energy: -277.295 where: short stacking energy: -129.057 Base-Backbone interact. energy: 0.158 local terms energy: -136.049120 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -31.674 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: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -379.423728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.423728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.170718 (E_RNA) where: Base-Base interactions energy: -243.685 where: short stacking energy: -112.695 Base-Backbone interact. energy: 0.182 local terms energy: -136.668415 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -394.262781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.262781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.541612 (E_RNA) where: Base-Base interactions energy: -260.311 where: short stacking energy: -112.858 Base-Backbone interact. energy: -0.298 local terms energy: -133.931857 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -359.022598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.022598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.627483 (E_RNA) where: Base-Base interactions energy: -229.552 where: short stacking energy: -93.770 Base-Backbone interact. energy: -0.171 local terms energy: -129.903815 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -27.369 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: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -511.363775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.363775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.656089 (E_RNA) where: Base-Base interactions energy: -335.580 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.446 local terms energy: -175.630366 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -42.320 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: 183 Temperature: 0.950000 Total energy: -498.278965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.278965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.557708 (E_RNA) where: Base-Base interactions energy: -323.880 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.057 local terms energy: -174.620970 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -47.967 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: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -484.733761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.733761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.879081 (E_RNA) where: Base-Base interactions energy: -306.179 where: short stacking energy: -147.280 Base-Backbone interact. energy: -0.919 local terms energy: -177.781002 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -465.728028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.728028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.418571 (E_RNA) where: Base-Base interactions energy: -313.466 where: short stacking energy: -147.680 Base-Backbone interact. energy: -0.166 local terms energy: -152.786118 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -41.204 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: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -432.047035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.047035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.475658 (E_RNA) where: Base-Base interactions energy: -276.765 where: short stacking energy: -121.647 Base-Backbone interact. energy: 0.490 local terms energy: -156.200679 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -36.049 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: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -426.051095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.051095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.141461 (E_RNA) where: Base-Base interactions energy: -278.233 where: short stacking energy: -131.260 Base-Backbone interact. energy: -0.281 local terms energy: -147.627546 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -416.713135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.713135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.207932 (E_RNA) where: Base-Base interactions energy: -260.317 where: short stacking energy: -117.402 Base-Backbone interact. energy: -0.304 local terms energy: -156.587241 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -413.311812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.311812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.601216 (E_RNA) where: Base-Base interactions energy: -252.846 where: short stacking energy: -124.350 Base-Backbone interact. energy: 0.192 local terms energy: -160.947587 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -381.631766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.631766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.915443 (E_RNA) where: Base-Base interactions energy: -240.122 where: short stacking energy: -102.988 Base-Backbone interact. energy: 2.905 local terms energy: -144.698327 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -370.574720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.574720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.023277 (E_RNA) where: Base-Base interactions energy: -229.283 where: short stacking energy: -104.147 Base-Backbone interact. energy: -0.032 local terms energy: -141.708366 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -513.985146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.985146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.322994 (E_RNA) where: Base-Base interactions energy: -345.899 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.795 local terms energy: -167.629209 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -44.350 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: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -493.466793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.466793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.885739 (E_RNA) where: Base-Base interactions energy: -317.660 where: short stacking energy: -151.390 Base-Backbone interact. energy: -0.949 local terms energy: -175.276557 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -505.740827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.740827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.087326 (E_RNA) where: Base-Base interactions energy: -329.829 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.305 local terms energy: -175.953078 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -447.667071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.667071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.740274 (E_RNA) where: Base-Base interactions energy: -297.991 where: short stacking energy: -142.079 Base-Backbone interact. energy: -0.501 local terms energy: -149.247692 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -440.082025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.082025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.354341 (E_RNA) where: Base-Base interactions energy: -276.917 where: short stacking energy: -127.680 Base-Backbone interact. energy: -0.437 local terms energy: -163.000768 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -36.075 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: 184 Temperature: 1.150000 Total energy: -419.550595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.550595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.608001 (E_RNA) where: Base-Base interactions energy: -265.324 where: short stacking energy: -119.201 Base-Backbone interact. energy: -0.178 local terms energy: -154.105779 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -37.187 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: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -422.667812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.667812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.853499 (E_RNA) where: Base-Base interactions energy: -276.611 where: short stacking energy: -119.600 Base-Backbone interact. energy: 0.682 local terms energy: -146.923981 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -400.186771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.186771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.997750 (E_RNA) where: Base-Base interactions energy: -250.922 where: short stacking energy: -121.214 Base-Backbone interact. energy: 0.417 local terms energy: -150.492510 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -33.918 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: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -380.243754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.243754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.788919 (E_RNA) where: Base-Base interactions energy: -256.066 where: short stacking energy: -107.277 Base-Backbone interact. energy: -0.343 local terms energy: -124.379870 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -25.422 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: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -374.506432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.506432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.020967 (E_RNA) where: Base-Base interactions energy: -246.849 where: short stacking energy: -108.433 Base-Backbone interact. energy: -0.150 local terms energy: -128.022269 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -522.118383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.118383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.598351 (E_RNA) where: Base-Base interactions energy: -347.660 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.194 local terms energy: -174.744160 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -49.488 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: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -490.948556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.948556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.508489 (E_RNA) where: Base-Base interactions energy: -313.601 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.508 local terms energy: -177.399284 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -48.495 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: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -481.108659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.108659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.371556 (E_RNA) where: Base-Base interactions energy: -311.854 where: short stacking energy: -158.776 Base-Backbone interact. energy: 0.193 local terms energy: -169.711045 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -47.153 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: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -452.509994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.509994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.031099 (E_RNA) where: Base-Base interactions energy: -296.582 where: short stacking energy: -143.386 Base-Backbone interact. energy: -0.529 local terms energy: -155.920158 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -469.219983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.219983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.615135 (E_RNA) where: Base-Base interactions energy: -319.132 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.170 local terms energy: -150.313113 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -423.258826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.258826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.018565 (E_RNA) where: Base-Base interactions energy: -273.264 where: short stacking energy: -130.713 Base-Backbone interact. energy: -0.254 local terms energy: -150.500100 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -411.636289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.636289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.027327 (E_RNA) where: Base-Base interactions energy: -262.568 where: short stacking energy: -119.997 Base-Backbone interact. energy: -0.377 local terms energy: -149.081610 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -41.296 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: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -419.069701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.069701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.997202 (E_RNA) where: Base-Base interactions energy: -269.070 where: short stacking energy: -130.432 Base-Backbone interact. energy: 0.563 local terms energy: -151.490353 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -39.023 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: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -391.528695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.528695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.174550 (E_RNA) where: Base-Base interactions energy: -248.077 where: short stacking energy: -114.231 Base-Backbone interact. energy: -0.677 local terms energy: -143.420290 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -383.730880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.730880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.513847 (E_RNA) where: Base-Base interactions energy: -236.432 where: short stacking energy: -111.302 Base-Backbone interact. energy: -0.398 local terms energy: -147.683617 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -32.137 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: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -522.848484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.848484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.420942 (E_RNA) where: Base-Base interactions energy: -341.847 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.359 local terms energy: -181.214475 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -521.906566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.906566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.210857 (E_RNA) where: Base-Base interactions energy: -342.816 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.295 local terms energy: -179.099706 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -480.468053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.468053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.572807 (E_RNA) where: Base-Base interactions energy: -299.712 where: short stacking energy: -142.696 Base-Backbone interact. energy: -0.121 local terms energy: -180.739570 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -491.642839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.642839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.836521 (E_RNA) where: Base-Base interactions energy: -328.855 where: short stacking energy: -155.486 Base-Backbone interact. energy: -0.123 local terms energy: -162.859208 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -438.713955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.713955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.869477 (E_RNA) where: Base-Base interactions energy: -273.632 where: short stacking energy: -128.920 Base-Backbone interact. energy: -0.091 local terms energy: -165.146230 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -435.036481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.036481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.322281 (E_RNA) where: Base-Base interactions energy: -284.619 where: short stacking energy: -139.162 Base-Backbone interact. energy: -0.114 local terms energy: -150.588488 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -408.391095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.391095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.739742 (E_RNA) where: Base-Base interactions energy: -258.047 where: short stacking energy: -118.368 Base-Backbone interact. energy: -0.176 local terms energy: -150.517204 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -36.040 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: 186 Temperature: 1.250000 Total energy: -404.235574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.235574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.553836 (E_RNA) where: Base-Base interactions energy: -254.768 where: short stacking energy: -108.595 Base-Backbone interact. energy: -0.071 local terms energy: -149.714286 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -386.042666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.042666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.231726 (E_RNA) where: Base-Base interactions energy: -248.841 where: short stacking energy: -112.401 Base-Backbone interact. energy: -1.448 local terms energy: -135.942189 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -28.307 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: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -406.615413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.615413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.708163 (E_RNA) where: Base-Base interactions energy: -259.062 where: short stacking energy: -111.520 Base-Backbone interact. energy: -0.672 local terms energy: -146.973415 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -38.346 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: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -526.849419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.849419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.554359 (E_RNA) where: Base-Base interactions energy: -342.931 where: short stacking energy: -175.698 Base-Backbone interact. energy: -0.040 local terms energy: -184.584048 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -54.606 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: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -496.589617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.589617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.819073 (E_RNA) where: Base-Base interactions energy: -331.543 where: short stacking energy: -150.035 Base-Backbone interact. energy: -0.415 local terms energy: -164.861369 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -39.836 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: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -480.040385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.040385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.282712 (E_RNA) where: Base-Base interactions energy: -310.903 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.138 local terms energy: -169.242259 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -437.024903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.024903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.113926 (E_RNA) where: Base-Base interactions energy: -279.706 where: short stacking energy: -128.892 Base-Backbone interact. energy: -0.218 local terms energy: -158.190003 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -475.858830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.858830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.009486 (E_RNA) where: Base-Base interactions energy: -311.776 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.036 local terms energy: -164.198277 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -46.843 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: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -417.007355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.007355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.680897 (E_RNA) where: Base-Base interactions energy: -268.891 where: short stacking energy: -123.339 Base-Backbone interact. energy: -0.047 local terms energy: -148.743411 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -403.979847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.979847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.704166 (E_RNA) where: Base-Base interactions energy: -253.764 where: short stacking energy: -111.364 Base-Backbone interact. energy: -0.786 local terms energy: -150.154511 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -410.724793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.724793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.094226 (E_RNA) where: Base-Base interactions energy: -279.519 where: short stacking energy: -113.469 Base-Backbone interact. energy: -0.511 local terms energy: -131.064592 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -352.487801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.487801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.951177 (E_RNA) where: Base-Base interactions energy: -231.784 where: short stacking energy: -90.760 Base-Backbone interact. energy: 0.701 local terms energy: -121.867924 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -360.151192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.151192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.581386 (E_RNA) where: Base-Base interactions energy: -233.673 where: short stacking energy: -104.506 Base-Backbone interact. energy: 2.474 local terms energy: -129.382356 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -535.754681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.754681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.953265 (E_RNA) where: Base-Base interactions energy: -349.403 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.006 local terms energy: -186.544263 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -56.001 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -499.254878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.254878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.923601 (E_RNA) where: Base-Base interactions energy: -334.751 where: short stacking energy: -148.172 Base-Backbone interact. energy: -0.365 local terms energy: -164.808248 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -468.686660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.686660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.148398 (E_RNA) where: Base-Base interactions energy: -307.597 where: short stacking energy: -140.375 Base-Backbone interact. energy: 0.163 local terms energy: -161.715226 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -49.595 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: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -439.214187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.214187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.772462 (E_RNA) where: Base-Base interactions energy: -292.129 where: short stacking energy: -131.479 Base-Backbone interact. energy: -0.456 local terms energy: -147.186782 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -38.486 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: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -448.762032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.762032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.014129 (E_RNA) where: Base-Base interactions energy: -288.956 where: short stacking energy: -139.964 Base-Backbone interact. energy: -0.369 local terms energy: -159.688448 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -39.639 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: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -418.645367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.645367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.362378 (E_RNA) where: Base-Base interactions energy: -265.527 where: short stacking energy: -122.682 Base-Backbone interact. energy: -0.322 local terms energy: -153.513012 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -37.815 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: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -434.515141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.515141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.207231 (E_RNA) where: Base-Base interactions energy: -273.196 where: short stacking energy: -128.181 Base-Backbone interact. energy: 2.057 local terms energy: -164.068698 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -41.609 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: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -385.232749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.232749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.869566 (E_RNA) where: Base-Base interactions energy: -256.431 where: short stacking energy: -118.690 Base-Backbone interact. energy: -0.255 local terms energy: -129.183727 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -399.974296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.974296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.404255 (E_RNA) where: Base-Base interactions energy: -256.468 where: short stacking energy: -114.874 Base-Backbone interact. energy: -0.124 local terms energy: -143.812524 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -366.518499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.518499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.835460 (E_RNA) where: Base-Base interactions energy: -240.582 where: short stacking energy: -110.157 Base-Backbone interact. energy: -0.908 local terms energy: -125.345767 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -523.123362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.123362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.154025 (E_RNA) where: Base-Base interactions energy: -334.883 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.066 local terms energy: -188.205033 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -52.602 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: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -509.014590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.014590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.376670 (E_RNA) where: Base-Base interactions energy: -340.547 where: short stacking energy: -153.959 Base-Backbone interact. energy: 0.958 local terms energy: -169.787873 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -49.393 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: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -495.871746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.871746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.258032 (E_RNA) where: Base-Base interactions energy: -314.096 where: short stacking energy: -153.722 Base-Backbone interact. energy: -2.248 local terms energy: -179.913945 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -48.045 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: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -457.898542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.898542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.082649 (E_RNA) where: Base-Base interactions energy: -293.155 where: short stacking energy: -134.933 Base-Backbone interact. energy: -0.408 local terms energy: -164.519195 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -462.092917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.092917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.488368 (E_RNA) where: Base-Base interactions energy: -309.650 where: short stacking energy: -145.664 Base-Backbone interact. energy: -0.790 local terms energy: -152.048765 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -433.557819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.557819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.701432 (E_RNA) where: Base-Base interactions energy: -289.988 where: short stacking energy: -135.192 Base-Backbone interact. energy: -0.003 local terms energy: -143.710095 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -395.779385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.779385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.127423 (E_RNA) where: Base-Base interactions energy: -264.662 where: short stacking energy: -116.463 Base-Backbone interact. energy: -0.400 local terms energy: -131.065625 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -33.395 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: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -418.768059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.768059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.179147 (E_RNA) where: Base-Base interactions energy: -282.124 where: short stacking energy: -122.060 Base-Backbone interact. energy: 0.011 local terms energy: -137.066022 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -390.068117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.068117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.312262 (E_RNA) where: Base-Base interactions energy: -251.921 where: short stacking energy: -112.843 Base-Backbone interact. energy: -0.150 local terms energy: -138.241995 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -34.487 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: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -381.577228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.577228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.204933 (E_RNA) where: Base-Base interactions energy: -248.638 where: short stacking energy: -115.801 Base-Backbone interact. energy: -0.216 local terms energy: -133.351246 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -519.057187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.057187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.338595 (E_RNA) where: Base-Base interactions energy: -336.900 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.092 local terms energy: -182.347305 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -522.516671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.516671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.958554 (E_RNA) where: Base-Base interactions energy: -347.395 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.313 local terms energy: -175.251071 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -467.918345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.918345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.434224 (E_RNA) where: Base-Base interactions energy: -298.065 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.088 local terms energy: -170.281327 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -442.055987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.055987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.484713 (E_RNA) where: Base-Base interactions energy: -290.294 where: short stacking energy: -148.960 Base-Backbone interact. energy: -0.089 local terms energy: -152.102058 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -47.848 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: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -440.985631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.985631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.334494 (E_RNA) where: Base-Base interactions energy: -276.716 where: short stacking energy: -119.586 Base-Backbone interact. energy: -0.712 local terms energy: -163.906284 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -425.251147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.251147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.708978 (E_RNA) where: Base-Base interactions energy: -266.088 where: short stacking energy: -135.670 Base-Backbone interact. energy: -0.850 local terms energy: -158.771603 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -396.152055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.152055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.755479 (E_RNA) where: Base-Base interactions energy: -252.991 where: short stacking energy: -118.061 Base-Backbone interact. energy: -0.155 local terms energy: -143.610199 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -389.440448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.440448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.993007 (E_RNA) where: Base-Base interactions energy: -253.859 where: short stacking energy: -112.795 Base-Backbone interact. energy: -0.304 local terms energy: -135.830086 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -30.451 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -395.466287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.466287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.712300 (E_RNA) where: Base-Base interactions energy: -253.641 where: short stacking energy: -110.782 Base-Backbone interact. energy: -0.401 local terms energy: -141.669518 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -36.962 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: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -385.728561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.728561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.182925 (E_RNA) where: Base-Base interactions energy: -246.986 where: short stacking energy: -102.846 Base-Backbone interact. energy: 0.903 local terms energy: -140.100708 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -29.897 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: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -514.229687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.229687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.460572 (E_RNA) where: Base-Base interactions energy: -338.059 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.004 local terms energy: -176.397030 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -47.492 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: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -519.672632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.672632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.087385 (E_RNA) where: Base-Base interactions energy: -343.592 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.087 local terms energy: -176.407623 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -51.245 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: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -467.860987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.860987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.159542 (E_RNA) where: Base-Base interactions energy: -310.917 where: short stacking energy: -145.756 Base-Backbone interact. energy: -0.334 local terms energy: -156.908058 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -463.812657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.812657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.334854 (E_RNA) where: Base-Base interactions energy: -300.783 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.477 local terms energy: -163.074857 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -39.933 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: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -432.670886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.670886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.529567 (E_RNA) where: Base-Base interactions energy: -273.024 where: short stacking energy: -124.188 Base-Backbone interact. energy: -0.640 local terms energy: -159.865560 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -37.710 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: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -418.117297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.117297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.224886 (E_RNA) where: Base-Base interactions energy: -282.906 where: short stacking energy: -124.481 Base-Backbone interact. energy: -0.352 local terms energy: -134.967072 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -406.434430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.434430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.809108 (E_RNA) where: Base-Base interactions energy: -264.846 where: short stacking energy: -117.537 Base-Backbone interact. energy: -0.746 local terms energy: -141.217328 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -393.529469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.529469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.114370 (E_RNA) where: Base-Base interactions energy: -252.741 where: short stacking energy: -113.571 Base-Backbone interact. energy: -0.200 local terms energy: -141.172974 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -381.796994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.796994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.057678 (E_RNA) where: Base-Base interactions energy: -248.646 where: short stacking energy: -106.803 Base-Backbone interact. energy: -0.234 local terms energy: -133.177746 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -366.907948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.907948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.194160 (E_RNA) where: Base-Base interactions energy: -240.338 where: short stacking energy: -108.417 Base-Backbone interact. energy: 0.541 local terms energy: -127.396478 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -35.272 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: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -516.930828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.930828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.113676 (E_RNA) where: Base-Base interactions energy: -341.032 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.362 local terms energy: -175.719417 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -515.445148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.445148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.587744 (E_RNA) where: Base-Base interactions energy: -342.178 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.015 local terms energy: -173.394715 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -56.436 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: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -485.708410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.708410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.438387 (E_RNA) where: Base-Base interactions energy: -319.845 where: short stacking energy: -148.743 Base-Backbone interact. energy: 1.523 local terms energy: -168.116350 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -42.422 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: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -448.020543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.020543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.197400 (E_RNA) where: Base-Base interactions energy: -304.416 where: short stacking energy: -145.850 Base-Backbone interact. energy: -0.216 local terms energy: -143.565163 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -37.451 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: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -430.358792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.358792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.443173 (E_RNA) where: Base-Base interactions energy: -278.301 where: short stacking energy: -132.747 Base-Backbone interact. energy: -0.115 local terms energy: -152.027031 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -434.323049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.323049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.431514 (E_RNA) where: Base-Base interactions energy: -277.744 where: short stacking energy: -130.085 Base-Backbone interact. energy: -0.328 local terms energy: -156.359345 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -420.694486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.694486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.398649 (E_RNA) where: Base-Base interactions energy: -269.352 where: short stacking energy: -127.210 Base-Backbone interact. energy: 0.384 local terms energy: -152.430971 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -391.457039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.457039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.976483 (E_RNA) where: Base-Base interactions energy: -254.103 where: short stacking energy: -120.677 Base-Backbone interact. energy: -0.142 local terms energy: -137.731504 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -388.271595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.271595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.411756 (E_RNA) where: Base-Base interactions energy: -258.569 where: short stacking energy: -112.209 Base-Backbone interact. energy: 0.634 local terms energy: -130.477301 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -31.783 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: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -337.223339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.223339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.677488 (E_RNA) where: Base-Base interactions energy: -222.990 where: short stacking energy: -87.976 Base-Backbone interact. energy: -1.009 local terms energy: -113.678658 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -15.849 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: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -503.663169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.663169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.192958 (E_RNA) where: Base-Base interactions energy: -333.145 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.051 local terms energy: -170.996183 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -41.718 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: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -509.531705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.531705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.924821 (E_RNA) where: Base-Base interactions energy: -341.119 where: short stacking energy: -157.056 Base-Backbone interact. energy: 0.067 local terms energy: -168.873422 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -497.433426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.433426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.879002 (E_RNA) where: Base-Base interactions energy: -321.123 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.063 local terms energy: -176.692765 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -441.634258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.634258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.710255 (E_RNA) where: Base-Base interactions energy: -284.255 where: short stacking energy: -127.606 Base-Backbone interact. energy: -0.591 local terms energy: -156.864564 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -37.257 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: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -428.706553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.706553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.984806 (E_RNA) where: Base-Base interactions energy: -285.702 where: short stacking energy: -137.877 Base-Backbone interact. energy: -0.217 local terms energy: -143.065353 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -452.753563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.753563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.494753 (E_RNA) where: Base-Base interactions energy: -286.113 where: short stacking energy: -144.867 Base-Backbone interact. energy: -0.345 local terms energy: -167.036515 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -410.086672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.086672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.092426 (E_RNA) where: Base-Base interactions energy: -273.253 where: short stacking energy: -122.951 Base-Backbone interact. energy: -0.479 local terms energy: -136.360153 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.006 (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: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -384.386576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.386576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.845084 (E_RNA) where: Base-Base interactions energy: -246.855 where: short stacking energy: -112.177 Base-Backbone interact. energy: -0.677 local terms energy: -137.313429 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -28.762 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: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -382.025611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.025611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.994632 (E_RNA) where: Base-Base interactions energy: -248.260 where: short stacking energy: -113.401 Base-Backbone interact. energy: -0.110 local terms energy: -134.624743 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -367.990642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.990642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.190236 (E_RNA) where: Base-Base interactions energy: -233.180 where: short stacking energy: -103.269 Base-Backbone interact. energy: 0.182 local terms energy: -136.191913 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -26.227 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -506.549403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.549403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.696395 (E_RNA) where: Base-Base interactions energy: -335.390 where: short stacking energy: -159.700 Base-Backbone interact. energy: 0.135 local terms energy: -171.440817 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -524.658371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.658371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.895758 (E_RNA) where: Base-Base interactions energy: -346.176 where: short stacking energy: -156.460 Base-Backbone interact. energy: -1.421 local terms energy: -177.299189 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -496.813645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.813645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.458128 (E_RNA) where: Base-Base interactions energy: -320.935 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.042 local terms energy: -176.481045 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -446.009018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.009018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.614306 (E_RNA) where: Base-Base interactions energy: -292.795 where: short stacking energy: -152.029 Base-Backbone interact. energy: -0.086 local terms energy: -153.733744 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -42.962 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: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -474.535161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.535161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.042950 (E_RNA) where: Base-Base interactions energy: -304.729 where: short stacking energy: -154.022 Base-Backbone interact. energy: -0.667 local terms energy: -169.646698 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -48.615 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: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -420.583459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.583459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.877766 (E_RNA) where: Base-Base interactions energy: -284.000 where: short stacking energy: -117.051 Base-Backbone interact. energy: -0.196 local terms energy: -136.681736 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -405.170720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.170720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.347967 (E_RNA) where: Base-Base interactions energy: -267.653 where: short stacking energy: -122.701 Base-Backbone interact. energy: -0.487 local terms energy: -137.207747 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -33.945 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: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -407.090374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.090374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.397939 (E_RNA) where: Base-Base interactions energy: -265.081 where: short stacking energy: -120.825 Base-Backbone interact. energy: -0.472 local terms energy: -141.845123 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -30.307 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -389.690805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.690805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.573645 (E_RNA) where: Base-Base interactions energy: -256.979 where: short stacking energy: -108.997 Base-Backbone interact. energy: -0.209 local terms energy: -133.386071 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -32.031 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: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -383.091791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.091791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.651085 (E_RNA) where: Base-Base interactions energy: -241.645 where: short stacking energy: -110.595 Base-Backbone interact. energy: -0.068 local terms energy: -141.938051 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -34.166 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: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -518.912738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.912738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.106390 (E_RNA) where: Base-Base interactions energy: -340.879 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.102 local terms energy: -178.125329 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -50.384 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: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -543.932568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.932568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.296509 (E_RNA) where: Base-Base interactions energy: -371.493 where: short stacking energy: -176.865 Base-Backbone interact. energy: -0.399 local terms energy: -172.404368 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -51.634 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: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -519.086070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.086070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.526582 (E_RNA) where: Base-Base interactions energy: -343.831 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.013 local terms energy: -175.682534 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -456.408832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.408832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.770508 (E_RNA) where: Base-Base interactions energy: -293.180 where: short stacking energy: -130.022 Base-Backbone interact. energy: -0.353 local terms energy: -163.237175 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -38.862 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: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -448.003733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.003733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.262143 (E_RNA) where: Base-Base interactions energy: -275.202 where: short stacking energy: -138.022 Base-Backbone interact. energy: -0.088 local terms energy: -172.971356 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -44.801 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: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -433.847216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.847216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.033754 (E_RNA) where: Base-Base interactions energy: -271.567 where: short stacking energy: -126.365 Base-Backbone interact. energy: -0.587 local terms energy: -161.880376 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -422.457854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.457854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.405784 (E_RNA) where: Base-Base interactions energy: -277.154 where: short stacking energy: -125.585 Base-Backbone interact. energy: -0.908 local terms energy: -145.342928 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -35.264 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: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -391.973352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.973352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.367619 (E_RNA) where: Base-Base interactions energy: -243.088 where: short stacking energy: -112.965 Base-Backbone interact. energy: -0.908 local terms energy: -148.372029 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -408.001228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.001228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.163899 (E_RNA) where: Base-Base interactions energy: -264.804 where: short stacking energy: -133.616 Base-Backbone interact. energy: -0.092 local terms energy: -143.267508 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -375.505042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.505042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.271056 (E_RNA) where: Base-Base interactions energy: -244.966 where: short stacking energy: -115.262 Base-Backbone interact. energy: 0.860 local terms energy: -132.165283 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -27.668 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: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -521.864488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.864488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.269564 (E_RNA) where: Base-Base interactions energy: -353.080 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.947 local terms energy: -168.242541 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -496.802686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.802686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.289801 (E_RNA) where: Base-Base interactions energy: -334.831 where: short stacking energy: -152.600 Base-Backbone interact. energy: -0.353 local terms energy: -162.106168 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -491.039964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.039964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.692736 (E_RNA) where: Base-Base interactions energy: -309.015 where: short stacking energy: -152.542 Base-Backbone interact. energy: -0.032 local terms energy: -182.646080 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -51.248 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: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -458.694536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.694536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.483510 (E_RNA) where: Base-Base interactions energy: -300.118 where: short stacking energy: -148.948 Base-Backbone interact. energy: -0.085 local terms energy: -159.279586 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -438.072545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.072545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.311906 (E_RNA) where: Base-Base interactions energy: -284.478 where: short stacking energy: -143.741 Base-Backbone interact. energy: -0.294 local terms energy: -153.539791 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -45.317 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: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -417.362536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.362536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.102193 (E_RNA) where: Base-Base interactions energy: -272.548 where: short stacking energy: -131.588 Base-Backbone interact. energy: -0.103 local terms energy: -145.451614 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -406.072919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.072919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.326964 (E_RNA) where: Base-Base interactions energy: -261.490 where: short stacking energy: -115.203 Base-Backbone interact. energy: -0.157 local terms energy: -144.679649 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -386.952069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.952069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.660272 (E_RNA) where: Base-Base interactions energy: -254.231 where: short stacking energy: -121.613 Base-Backbone interact. energy: -0.696 local terms energy: -132.733869 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -30.913 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: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -389.165543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.165543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.764611 (E_RNA) where: Base-Base interactions energy: -251.661 where: short stacking energy: -100.029 Base-Backbone interact. energy: -0.066 local terms energy: -138.037800 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -376.795444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.795444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.150084 (E_RNA) where: Base-Base interactions energy: -246.699 where: short stacking energy: -113.887 Base-Backbone interact. energy: -1.369 local terms energy: -129.082176 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -29.860 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: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -530.610298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.610298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.296516 (E_RNA) where: Base-Base interactions energy: -353.731 where: short stacking energy: -161.162 Base-Backbone interact. energy: -1.496 local terms energy: -176.070236 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.431 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: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -494.888595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.888595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.185096 (E_RNA) where: Base-Base interactions energy: -326.427 where: short stacking energy: -137.407 Base-Backbone interact. energy: -0.245 local terms energy: -168.513437 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -507.102070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.102070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.591650 (E_RNA) where: Base-Base interactions energy: -327.349 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.187 local terms energy: -180.055997 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -52.454 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: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -444.036295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.036295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.300929 (E_RNA) where: Base-Base interactions energy: -287.471 where: short stacking energy: -141.590 Base-Backbone interact. energy: -0.003 local terms energy: -156.826706 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -434.123542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.123542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.158495 (E_RNA) where: Base-Base interactions energy: -281.349 where: short stacking energy: -130.905 Base-Backbone interact. energy: -0.150 local terms energy: -152.659917 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -408.887173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.887173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.067481 (E_RNA) where: Base-Base interactions energy: -267.858 where: short stacking energy: -114.764 Base-Backbone interact. energy: -0.077 local terms energy: -141.132601 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -399.607664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.607664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.782200 (E_RNA) where: Base-Base interactions energy: -268.729 where: short stacking energy: -124.902 Base-Backbone interact. energy: -0.149 local terms energy: -130.904144 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -35.283 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: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -414.086738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.086738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.514917 (E_RNA) where: Base-Base interactions energy: -276.722 where: short stacking energy: -127.433 Base-Backbone interact. energy: -0.681 local terms energy: -137.112202 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -384.867946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.867946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.444198 (E_RNA) where: Base-Base interactions energy: -237.316 where: short stacking energy: -104.426 Base-Backbone interact. energy: 1.728 local terms energy: -149.856234 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -369.189555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.189555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.541169 (E_RNA) where: Base-Base interactions energy: -240.319 where: short stacking energy: -95.348 Base-Backbone interact. energy: 0.154 local terms energy: -129.375638 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -30.574 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: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -534.907375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.907375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.899726 (E_RNA) where: Base-Base interactions energy: -359.084 where: short stacking energy: -174.001 Base-Backbone interact. energy: -0.501 local terms energy: -176.314809 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -50.233 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: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -501.288040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.288040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.519530 (E_RNA) where: Base-Base interactions energy: -348.733 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.242 local terms energy: -152.544893 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -45.021 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: 198 Temperature: 1.000000 Total energy: -467.498621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.498621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.316432 (E_RNA) where: Base-Base interactions energy: -286.300 where: short stacking energy: -140.090 Base-Backbone interact. energy: -0.567 local terms energy: -181.449292 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -49.062 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: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -449.335444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.335444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.517987 (E_RNA) where: Base-Base interactions energy: -286.537 where: short stacking energy: -135.676 Base-Backbone interact. energy: -0.154 local terms energy: -162.827128 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -434.729425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.729425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.105585 (E_RNA) where: Base-Base interactions energy: -276.228 where: short stacking energy: -130.261 Base-Backbone interact. energy: -0.247 local terms energy: -158.630011 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -415.723580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.723580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.884862 (E_RNA) where: Base-Base interactions energy: -264.991 where: short stacking energy: -121.914 Base-Backbone interact. energy: 0.081 local terms energy: -150.974662 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -411.608906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.608906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.188640 (E_RNA) where: Base-Base interactions energy: -261.744 where: short stacking energy: -117.752 Base-Backbone interact. energy: -0.402 local terms energy: -150.041977 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -33.443 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: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -396.422266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.422266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.836945 (E_RNA) where: Base-Base interactions energy: -258.917 where: short stacking energy: -112.530 Base-Backbone interact. energy: 1.005 local terms energy: -138.925177 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -373.779753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.779753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.309060 (E_RNA) where: Base-Base interactions energy: -252.184 where: short stacking energy: -110.603 Base-Backbone interact. energy: -0.497 local terms energy: -121.628360 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -377.495370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.495370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.292431 (E_RNA) where: Base-Base interactions energy: -251.745 where: short stacking energy: -126.174 Base-Backbone interact. energy: 1.287 local terms energy: -127.834786 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -524.989348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.989348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.544042 (E_RNA) where: Base-Base interactions energy: -353.737 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.769 local terms energy: -171.037870 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -52.338 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: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -512.448234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.448234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.188463 (E_RNA) where: Base-Base interactions energy: -343.966 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.054 local terms energy: -169.168118 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -46.550 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: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -474.382925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.382925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.770105 (E_RNA) where: Base-Base interactions energy: -308.981 where: short stacking energy: -145.083 Base-Backbone interact. energy: -0.044 local terms energy: -165.745689 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -43.123 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: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -450.437012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.437012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.754582 (E_RNA) where: Base-Base interactions energy: -298.934 where: short stacking energy: -149.121 Base-Backbone interact. energy: -0.164 local terms energy: -151.656378 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -39.717 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: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -425.633094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.633094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.806732 (E_RNA) where: Base-Base interactions energy: -277.805 where: short stacking energy: -122.202 Base-Backbone interact. energy: -0.368 local terms energy: -147.633562 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -36.670 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: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -418.754307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.754307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.493205 (E_RNA) where: Base-Base interactions energy: -274.300 where: short stacking energy: -131.502 Base-Backbone interact. energy: -0.441 local terms energy: -144.752491 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -35.382 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: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -426.975886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.975886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.815018 (E_RNA) where: Base-Base interactions energy: -276.699 where: short stacking energy: -122.521 Base-Backbone interact. energy: -0.311 local terms energy: -150.804870 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -38.255 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: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -412.403139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.403139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.905275 (E_RNA) where: Base-Base interactions energy: -282.494 where: short stacking energy: -139.175 Base-Backbone interact. energy: 0.449 local terms energy: -130.860104 where: bonds (distance) C4'-P energy: -8.908 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -397.242559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.242559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.989424 (E_RNA) where: Base-Base interactions energy: -258.067 where: short stacking energy: -108.023 Base-Backbone interact. energy: -0.317 local terms energy: -139.605318 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -377.515498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.515498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.752620 (E_RNA) where: Base-Base interactions energy: -243.845 where: short stacking energy: -115.804 Base-Backbone interact. energy: -0.421 local terms energy: -133.486796 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -31.138 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: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -531.268712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.268712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.569444 (E_RNA) where: Base-Base interactions energy: -353.875 where: short stacking energy: -174.141 Base-Backbone interact. energy: 0.726 local terms energy: -178.420104 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -517.819712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.819712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.475117 (E_RNA) where: Base-Base interactions energy: -346.051 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.398 local terms energy: -172.026072 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -51.990 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: 200 Temperature: 1.000000 Total energy: -460.044627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.044627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.507031 (E_RNA) where: Base-Base interactions energy: -295.272 where: short stacking energy: -135.849 Base-Backbone interact. energy: -1.002 local terms energy: -164.233669 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -36.501 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: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -456.201754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.201754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.491493 (E_RNA) where: Base-Base interactions energy: -294.858 where: short stacking energy: -137.621 Base-Backbone interact. energy: -1.168 local terms energy: -161.465521 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -427.979542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.979542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.521511 (E_RNA) where: Base-Base interactions energy: -273.891 where: short stacking energy: -136.217 Base-Backbone interact. energy: 3.645 local terms energy: -158.276356 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -39.977 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: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -445.785719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.785719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.398995 (E_RNA) where: Base-Base interactions energy: -289.789 where: short stacking energy: -132.456 Base-Backbone interact. energy: 0.110 local terms energy: -156.719945 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -44.087 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: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -418.548089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.548089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.612044 (E_RNA) where: Base-Base interactions energy: -265.621 where: short stacking energy: -128.573 Base-Backbone interact. energy: -0.960 local terms energy: -153.031102 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -35.190 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: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -408.719418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.719418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.443321 (E_RNA) where: Base-Base interactions energy: -268.013 where: short stacking energy: -122.968 Base-Backbone interact. energy: 2.161 local terms energy: -143.591375 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -34.962 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: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -382.888582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.888582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.499560 (E_RNA) where: Base-Base interactions energy: -231.282 where: short stacking energy: -102.404 Base-Backbone interact. energy: -0.386 local terms energy: -151.831824 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -372.935929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.935929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.014498 (E_RNA) where: Base-Base interactions energy: -249.929 where: short stacking energy: -108.678 Base-Backbone interact. energy: 2.237 local terms energy: -125.322459 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -26.309 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: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -533.939178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.939178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.275295 (E_RNA) where: Base-Base interactions energy: -356.312 where: short stacking energy: -169.849 Base-Backbone interact. energy: 0.394 local terms energy: -178.357699 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -53.655 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -521.163810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.163810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.450927 (E_RNA) where: Base-Base interactions energy: -347.706 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.167 local terms energy: -173.577986 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -466.915131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.915131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.846027 (E_RNA) where: Base-Base interactions energy: -296.518 where: short stacking energy: -146.973 Base-Backbone interact. energy: -0.327 local terms energy: -171.000646 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -469.191563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.191563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.662780 (E_RNA) where: Base-Base interactions energy: -312.249 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.132 local terms energy: -157.281119 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -433.006424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.006424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.274887 (E_RNA) where: Base-Base interactions energy: -275.468 where: short stacking energy: -131.950 Base-Backbone interact. energy: -0.132 local terms energy: -157.675298 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -430.618468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.618468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.352273 (E_RNA) where: Base-Base interactions energy: -275.432 where: short stacking energy: -131.264 Base-Backbone interact. energy: -0.015 local terms energy: -155.905294 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -422.915594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.915594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.311593 (E_RNA) where: Base-Base interactions energy: -278.930 where: short stacking energy: -138.040 Base-Backbone interact. energy: -0.170 local terms energy: -144.211407 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -38.861 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: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -395.085676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.085676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.792199 (E_RNA) where: Base-Base interactions energy: -260.342 where: short stacking energy: -122.582 Base-Backbone interact. energy: -0.084 local terms energy: -135.366233 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -34.121 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: 201 Temperature: 1.300000 Total energy: -399.304502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.304502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.006040 (E_RNA) where: Base-Base interactions energy: -253.933 where: short stacking energy: -121.783 Base-Backbone interact. energy: 5.531 local terms energy: -151.604206 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -35.958 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: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -367.068956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.068956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.617233 (E_RNA) where: Base-Base interactions energy: -244.307 where: short stacking energy: -103.287 Base-Backbone interact. energy: -0.800 local terms energy: -122.509926 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -25.477 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: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -524.587914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.587914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.965678 (E_RNA) where: Base-Base interactions energy: -347.013 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.098 local terms energy: -177.854428 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -51.398 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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -517.544370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.544370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.748814 (E_RNA) where: Base-Base interactions energy: -336.933 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.094 local terms energy: -180.722347 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -50.733 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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -469.027120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.027120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.330279 (E_RNA) where: Base-Base interactions energy: -299.372 where: short stacking energy: -140.022 Base-Backbone interact. energy: 0.004 local terms energy: -169.962268 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -44.517 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: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -443.906456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.906456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.477411 (E_RNA) where: Base-Base interactions energy: -280.766 where: short stacking energy: -131.016 Base-Backbone interact. energy: -0.916 local terms energy: -162.794832 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -41.852 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: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -450.927470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.927470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.387858 (E_RNA) where: Base-Base interactions energy: -292.358 where: short stacking energy: -144.035 Base-Backbone interact. energy: 1.976 local terms energy: -161.005535 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -445.195154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.195154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.360936 (E_RNA) where: Base-Base interactions energy: -293.794 where: short stacking energy: -129.016 Base-Backbone interact. energy: -1.097 local terms energy: -150.469252 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -432.505975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.505975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.741068 (E_RNA) where: Base-Base interactions energy: -276.285 where: short stacking energy: -135.253 Base-Backbone interact. energy: -0.182 local terms energy: -156.274488 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -41.541 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: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -396.236375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.236375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.135301 (E_RNA) where: Base-Base interactions energy: -254.074 where: short stacking energy: -113.892 Base-Backbone interact. energy: -0.037 local terms energy: -143.024864 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -34.002 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: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -384.627111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.627111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.704535 (E_RNA) where: Base-Base interactions energy: -247.413 where: short stacking energy: -111.335 Base-Backbone interact. energy: 1.762 local terms energy: -140.053542 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -30.973 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: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -372.716120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.716120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.078143 (E_RNA) where: Base-Base interactions energy: -247.616 where: short stacking energy: -111.215 Base-Backbone interact. energy: -0.558 local terms energy: -124.903669 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -35.367 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: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -524.155919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.155919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.681824 (E_RNA) where: Base-Base interactions energy: -346.281 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.952 local terms energy: -177.448513 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -45.299 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: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -534.255871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.255871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.540824 (E_RNA) where: Base-Base interactions energy: -346.205 where: short stacking energy: -169.562 Base-Backbone interact. energy: 0.119 local terms energy: -188.454952 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -54.486 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -459.358649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.358649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.714938 (E_RNA) where: Base-Base interactions energy: -300.491 where: short stacking energy: -139.468 Base-Backbone interact. energy: -0.493 local terms energy: -158.731090 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -458.260635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.260635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.036970 (E_RNA) where: Base-Base interactions energy: -300.360 where: short stacking energy: -149.162 Base-Backbone interact. energy: 0.522 local terms energy: -159.199594 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -465.662635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.662635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.062459 (E_RNA) where: Base-Base interactions energy: -303.747 where: short stacking energy: -141.113 Base-Backbone interact. energy: 0.239 local terms energy: -162.554539 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -46.814 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: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -418.313262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.313262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.428364 (E_RNA) where: Base-Base interactions energy: -268.253 where: short stacking energy: -109.603 Base-Backbone interact. energy: 1.002 local terms energy: -151.176824 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -37.290 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: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -407.596228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.596228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.453415 (E_RNA) where: Base-Base interactions energy: -259.321 where: short stacking energy: -122.225 Base-Backbone interact. energy: -0.378 local terms energy: -148.754689 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -36.395 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: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -394.915449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.915449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.957249 (E_RNA) where: Base-Base interactions energy: -268.178 where: short stacking energy: -125.466 Base-Backbone interact. energy: 0.939 local terms energy: -128.717756 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 1.042 (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: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -391.086751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.086751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.642896 (E_RNA) where: Base-Base interactions energy: -251.902 where: short stacking energy: -122.628 Base-Backbone interact. energy: 0.706 local terms energy: -140.446361 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -364.697935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.697935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.036878 (E_RNA) where: Base-Base interactions energy: -244.129 where: short stacking energy: -112.046 Base-Backbone interact. energy: 0.094 local terms energy: -121.001867 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -3.871 tors. eta vs tors. theta energy: -36.394 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: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -530.972443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.972443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.348933 (E_RNA) where: Base-Base interactions energy: -359.517 where: short stacking energy: -168.563 Base-Backbone interact. energy: 0.305 local terms energy: -172.136833 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -515.927548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.927548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.187148 (E_RNA) where: Base-Base interactions energy: -350.317 where: short stacking energy: -170.899 Base-Backbone interact. energy: 0.311 local terms energy: -166.181729 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -50.494 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: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -456.953915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.953915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.550674 (E_RNA) where: Base-Base interactions energy: -301.261 where: short stacking energy: -147.549 Base-Backbone interact. energy: 0.269 local terms energy: -156.558957 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -40.648 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: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -480.287793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.287793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.641866 (E_RNA) where: Base-Base interactions energy: -303.600 where: short stacking energy: -158.176 Base-Backbone interact. energy: 0.610 local terms energy: -177.651922 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -49.590 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: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -452.481759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.481759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.944324 (E_RNA) where: Base-Base interactions energy: -299.391 where: short stacking energy: -132.839 Base-Backbone interact. energy: -0.196 local terms energy: -153.356902 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -421.148938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.148938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.212632 (E_RNA) where: Base-Base interactions energy: -272.512 where: short stacking energy: -124.284 Base-Backbone interact. energy: -0.029 local terms energy: -148.671565 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -44.258 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: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -420.872428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.872428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.271781 (E_RNA) where: Base-Base interactions energy: -272.308 where: short stacking energy: -130.064 Base-Backbone interact. energy: -1.240 local terms energy: -147.723730 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -395.198925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.198925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.899120 (E_RNA) where: Base-Base interactions energy: -250.681 where: short stacking energy: -117.535 Base-Backbone interact. energy: -0.519 local terms energy: -144.698490 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -36.255 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: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -365.461876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.461876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.958657 (E_RNA) where: Base-Base interactions energy: -241.504 where: short stacking energy: -110.666 Base-Backbone interact. energy: -0.531 local terms energy: -123.923033 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -359.499642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.499642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.976796 (E_RNA) where: Base-Base interactions energy: -239.500 where: short stacking energy: -97.584 Base-Backbone interact. energy: -0.581 local terms energy: -119.895784 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -22.693 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: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -532.885838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.885838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.564371 (E_RNA) where: Base-Base interactions energy: -343.891 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.160 local terms energy: -189.513292 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -49.881 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: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -506.882109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.882109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.205027 (E_RNA) where: Base-Base interactions energy: -331.075 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.142 local terms energy: -175.987896 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -465.096460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.096460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.569602 (E_RNA) where: Base-Base interactions energy: -301.549 where: short stacking energy: -150.211 Base-Backbone interact. energy: -0.180 local terms energy: -163.840121 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -45.286 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: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -480.912926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.912926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.120416 (E_RNA) where: Base-Base interactions energy: -314.579 where: short stacking energy: -150.119 Base-Backbone interact. energy: -0.087 local terms energy: -166.454635 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -444.987421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.987421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.363017 (E_RNA) where: Base-Base interactions energy: -299.613 where: short stacking energy: -135.357 Base-Backbone interact. energy: -0.106 local terms energy: -145.644218 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -422.675454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.675454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.867292 (E_RNA) where: Base-Base interactions energy: -278.545 where: short stacking energy: -122.224 Base-Backbone interact. energy: -0.096 local terms energy: -144.225510 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -403.444645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.444645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.728896 (E_RNA) where: Base-Base interactions energy: -264.434 where: short stacking energy: -123.857 Base-Backbone interact. energy: 0.695 local terms energy: -139.989778 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -32.211 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: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -433.767478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.767478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.173831 (E_RNA) where: Base-Base interactions energy: -274.446 where: short stacking energy: -136.978 Base-Backbone interact. energy: -0.163 local terms energy: -159.564732 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -42.106 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: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -376.384393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.384393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.507752 (E_RNA) where: Base-Base interactions energy: -247.072 where: short stacking energy: -118.445 Base-Backbone interact. energy: -0.190 local terms energy: -129.245264 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -32.613 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: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -370.445851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.445851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.686141 (E_RNA) where: Base-Base interactions energy: -246.336 where: short stacking energy: -111.611 Base-Backbone interact. energy: -0.190 local terms energy: -124.160334 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -32.051 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: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -528.167254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.167254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.645197 (E_RNA) where: Base-Base interactions energy: -347.042 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.275 local terms energy: -181.328601 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -46.896 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: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -517.450671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.450671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.995453 (E_RNA) where: Base-Base interactions energy: -338.556 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.053 local terms energy: -179.386041 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -49.960 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: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -486.075442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.075442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.589787 (E_RNA) where: Base-Base interactions energy: -325.363 where: short stacking energy: -158.903 Base-Backbone interact. energy: 1.345 local terms energy: -162.571861 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -471.439927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.439927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.678810 (E_RNA) where: Base-Base interactions energy: -308.072 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.568 local terms energy: -163.039070 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -459.389200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.389200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.861661 (E_RNA) where: Base-Base interactions energy: -306.264 where: short stacking energy: -149.592 Base-Backbone interact. energy: -0.575 local terms energy: -153.022911 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -42.897 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: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -427.855859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.855859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.297314 (E_RNA) where: Base-Base interactions energy: -282.407 where: short stacking energy: -127.156 Base-Backbone interact. energy: 0.388 local terms energy: -146.279027 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -445.489572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.489572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.712608 (E_RNA) where: Base-Base interactions energy: -280.509 where: short stacking energy: -129.261 Base-Backbone interact. energy: -0.307 local terms energy: -164.896568 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -403.640048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.640048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.858944 (E_RNA) where: Base-Base interactions energy: -263.802 where: short stacking energy: -119.995 Base-Backbone interact. energy: -1.216 local terms energy: -138.841377 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -403.075483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.075483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.576319 (E_RNA) where: Base-Base interactions energy: -255.420 where: short stacking energy: -117.712 Base-Backbone interact. energy: -0.298 local terms energy: -147.858271 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -367.509929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.509929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.668317 (E_RNA) where: Base-Base interactions energy: -245.385 where: short stacking energy: -105.555 Base-Backbone interact. energy: -0.335 local terms energy: -121.948999 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -28.575 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: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -529.392220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.392220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.513668 (E_RNA) where: Base-Base interactions energy: -364.199 where: short stacking energy: -165.370 Base-Backbone interact. energy: 0.095 local terms energy: -165.409090 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -49.933 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: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -512.779651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.779651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.845303 (E_RNA) where: Base-Base interactions energy: -339.277 where: short stacking energy: -153.000 Base-Backbone interact. energy: -0.049 local terms energy: -173.518889 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -488.851014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.851014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.166522 (E_RNA) where: Base-Base interactions energy: -319.286 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.182 local terms energy: -169.698566 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -470.947328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.947328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.228856 (E_RNA) where: Base-Base interactions energy: -304.733 where: short stacking energy: -149.015 Base-Backbone interact. energy: 0.742 local terms energy: -167.238301 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -467.462962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.462962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.615889 (E_RNA) where: Base-Base interactions energy: -298.931 where: short stacking energy: -136.525 Base-Backbone interact. energy: -0.734 local terms energy: -167.950249 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -472.920590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.920590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.363062 (E_RNA) where: Base-Base interactions energy: -293.567 where: short stacking energy: -147.411 Base-Backbone interact. energy: -0.006 local terms energy: -179.789891 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -402.291296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.291296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.754326 (E_RNA) where: Base-Base interactions energy: -261.347 where: short stacking energy: -111.432 Base-Backbone interact. energy: 0.831 local terms energy: -142.238312 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -419.805081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.805081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.354762 (E_RNA) where: Base-Base interactions energy: -271.703 where: short stacking energy: -126.773 Base-Backbone interact. energy: -0.116 local terms energy: -148.535649 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -38.297 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: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -404.749292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.749292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.862287 (E_RNA) where: Base-Base interactions energy: -264.404 where: short stacking energy: -118.051 Base-Backbone interact. energy: -0.158 local terms energy: -140.299727 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -33.928 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: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -367.096250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.096250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.612461 (E_RNA) where: Base-Base interactions energy: -230.952 where: short stacking energy: -100.726 Base-Backbone interact. energy: -1.285 local terms energy: -135.375609 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -28.467 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: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -536.272320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.272320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.448860 (E_RNA) where: Base-Base interactions energy: -361.943 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.136 local terms energy: -174.369764 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -48.626 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: 208 Temperature: 0.950000 Total energy: -509.830599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.830599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.460313 (E_RNA) where: Base-Base interactions energy: -331.543 where: short stacking energy: -146.730 Base-Backbone interact. energy: -0.302 local terms energy: -178.615433 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -53.802 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: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -493.528258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.528258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.836518 (E_RNA) where: Base-Base interactions energy: -323.142 where: short stacking energy: -161.985 Base-Backbone interact. energy: 0.527 local terms energy: -172.222268 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.578 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: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -497.208609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.208609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.613410 (E_RNA) where: Base-Base interactions energy: -336.355 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.003 local terms energy: -161.254682 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -51.216 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: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -470.185655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.185655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.640619 (E_RNA) where: Base-Base interactions energy: -305.847 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.117 local terms energy: -164.676770 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -48.515 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: 208 Temperature: 1.150000 Total energy: -437.552144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.552144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.787513 (E_RNA) where: Base-Base interactions energy: -277.986 where: short stacking energy: -135.430 Base-Backbone interact. energy: 0.997 local terms energy: -160.798329 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -421.943522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.943522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.845792 (E_RNA) where: Base-Base interactions energy: -260.967 where: short stacking energy: -120.530 Base-Backbone interact. energy: -0.141 local terms energy: -161.737735 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -391.599673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.599673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.361861 (E_RNA) where: Base-Base interactions energy: -254.673 where: short stacking energy: -104.267 Base-Backbone interact. energy: -0.375 local terms energy: -137.313877 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -30.411 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: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -404.004433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.004433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.504079 (E_RNA) where: Base-Base interactions energy: -262.337 where: short stacking energy: -106.964 Base-Backbone interact. energy: -0.798 local terms energy: -141.369274 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -383.446304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.446304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.955233 (E_RNA) where: Base-Base interactions energy: -239.719 where: short stacking energy: -103.891 Base-Backbone interact. energy: -0.464 local terms energy: -143.772427 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -26.656 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: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -543.792121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.792121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.899375 (E_RNA) where: Base-Base interactions energy: -365.593 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.654 local terms energy: -178.652718 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -522.161674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.161674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.403170 (E_RNA) where: Base-Base interactions energy: -346.477 where: short stacking energy: -164.599 Base-Backbone interact. energy: 0.470 local terms energy: -176.396117 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -494.862673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.862673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.039478 (E_RNA) where: Base-Base interactions energy: -318.042 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.052 local terms energy: -176.945472 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -49.806 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: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -483.491725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.491725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.080812 (E_RNA) where: Base-Base interactions energy: -317.344 where: short stacking energy: -158.944 Base-Backbone interact. energy: -1.024 local terms energy: -165.713173 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -48.792 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: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -432.842955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.842955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.268570 (E_RNA) where: Base-Base interactions energy: -278.992 where: short stacking energy: -136.296 Base-Backbone interact. energy: -0.199 local terms energy: -154.077943 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -446.983350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.983350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.726672 (E_RNA) where: Base-Base interactions energy: -284.572 where: short stacking energy: -139.268 Base-Backbone interact. energy: 1.486 local terms energy: -164.640854 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -420.668053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.668053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.036691 (E_RNA) where: Base-Base interactions energy: -264.291 where: short stacking energy: -129.841 Base-Backbone interact. energy: -0.442 local terms energy: -156.303515 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -34.585 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: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -408.852149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.852149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.045084 (E_RNA) where: Base-Base interactions energy: -263.673 where: short stacking energy: -123.485 Base-Backbone interact. energy: 0.542 local terms energy: -145.913939 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -37.613 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: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -372.581211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.581211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.465399 (E_RNA) where: Base-Base interactions energy: -247.844 where: short stacking energy: -105.781 Base-Backbone interact. energy: 0.070 local terms energy: -125.691634 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -28.968 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: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -380.241633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.241633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.750479 (E_RNA) where: Base-Base interactions energy: -248.369 where: short stacking energy: -113.538 Base-Backbone interact. energy: -0.893 local terms energy: -131.488489 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -37.134 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: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -541.160165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.160165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.215629 (E_RNA) where: Base-Base interactions energy: -357.275 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.381 local terms energy: -184.559794 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -53.255 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: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -509.290181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.290181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.376711 (E_RNA) where: Base-Base interactions energy: -324.952 where: short stacking energy: -154.557 Base-Backbone interact. energy: -1.008 local terms energy: -183.417259 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -49.763 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: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -490.639329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.639329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.224612 (E_RNA) where: Base-Base interactions energy: -320.664 where: short stacking energy: -151.773 Base-Backbone interact. energy: -0.381 local terms energy: -170.179847 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -49.000 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: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -462.089664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.089664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.555106 (E_RNA) where: Base-Base interactions energy: -298.472 where: short stacking energy: -143.565 Base-Backbone interact. energy: -0.245 local terms energy: -163.838252 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -443.721863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.721863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.267850 (E_RNA) where: Base-Base interactions energy: -285.589 where: short stacking energy: -125.189 Base-Backbone interact. energy: 2.306 local terms energy: -160.984762 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -420.283790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.283790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.546245 (E_RNA) where: Base-Base interactions energy: -272.775 where: short stacking energy: -130.192 Base-Backbone interact. energy: 0.823 local terms energy: -148.594301 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -33.173 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: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -420.760376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.760376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.058732 (E_RNA) where: Base-Base interactions energy: -270.377 where: short stacking energy: -126.004 Base-Backbone interact. energy: 0.930 local terms energy: -151.612270 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -394.868047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.868047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.378981 (E_RNA) where: Base-Base interactions energy: -244.451 where: short stacking energy: -116.266 Base-Backbone interact. energy: -0.130 local terms energy: -150.798759 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -29.510 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: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -380.534038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.534038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.038699 (E_RNA) where: Base-Base interactions energy: -242.718 where: short stacking energy: -104.741 Base-Backbone interact. energy: -0.278 local terms energy: -138.042632 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -369.007419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.007419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.593369 (E_RNA) where: Base-Base interactions energy: -246.242 where: short stacking energy: -108.485 Base-Backbone interact. energy: -0.123 local terms energy: -123.227593 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -29.589 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: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -540.987189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.987189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.912744 (E_RNA) where: Base-Base interactions energy: -357.160 where: short stacking energy: -176.576 Base-Backbone interact. energy: -0.301 local terms energy: -184.450974 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -53.315 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: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -507.512144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.512144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.274347 (E_RNA) where: Base-Base interactions energy: -338.773 where: short stacking energy: -163.693 Base-Backbone interact. energy: -1.073 local terms energy: -168.428599 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -51.942 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: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -486.333603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.333603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.512937 (E_RNA) where: Base-Base interactions energy: -319.733 where: short stacking energy: -140.758 Base-Backbone interact. energy: 0.150 local terms energy: -166.929766 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -452.295857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.295857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.914547 (E_RNA) where: Base-Base interactions energy: -294.709 where: short stacking energy: -144.957 Base-Backbone interact. energy: -0.294 local terms energy: -157.911840 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -451.517516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.517516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.844237 (E_RNA) where: Base-Base interactions energy: -289.034 where: short stacking energy: -133.915 Base-Backbone interact. energy: -0.175 local terms energy: -162.635235 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -40.893 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: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -428.133250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.133250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.594176 (E_RNA) where: Base-Base interactions energy: -291.045 where: short stacking energy: -126.219 Base-Backbone interact. energy: -0.070 local terms energy: -137.478724 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -400.857207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.857207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.493699 (E_RNA) where: Base-Base interactions energy: -256.488 where: short stacking energy: -106.248 Base-Backbone interact. energy: -2.561 local terms energy: -142.445003 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -392.356234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.356234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.861094 (E_RNA) where: Base-Base interactions energy: -260.992 where: short stacking energy: -113.342 Base-Backbone interact. energy: -1.164 local terms energy: -130.704853 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -393.342118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.342118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.522949 (E_RNA) where: Base-Base interactions energy: -263.905 where: short stacking energy: -120.424 Base-Backbone interact. energy: -0.325 local terms energy: -129.292865 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -374.626340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.626340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.943240 (E_RNA) where: Base-Base interactions energy: -235.852 where: short stacking energy: -101.397 Base-Backbone interact. energy: -1.048 local terms energy: -138.044169 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -529.532849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.532849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.166242 (E_RNA) where: Base-Base interactions energy: -354.939 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.559 local terms energy: -174.668495 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -47.808 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: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -503.657819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.657819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.578663 (E_RNA) where: Base-Base interactions energy: -328.185 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.526 local terms energy: -175.868479 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -46.761 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: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -498.890689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.890689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.001535 (E_RNA) where: Base-Base interactions energy: -322.751 where: short stacking energy: -153.398 Base-Backbone interact. energy: -0.165 local terms energy: -176.085083 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -434.955132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.955132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.094658 (E_RNA) where: Base-Base interactions energy: -278.739 where: short stacking energy: -131.698 Base-Backbone interact. energy: -0.457 local terms energy: -155.898613 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -421.813095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.813095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.472371 (E_RNA) where: Base-Base interactions energy: -264.955 where: short stacking energy: -120.016 Base-Backbone interact. energy: -0.759 local terms energy: -156.757990 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -439.023844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.023844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.512655 (E_RNA) where: Base-Base interactions energy: -286.058 where: short stacking energy: -134.374 Base-Backbone interact. energy: -0.219 local terms energy: -153.236121 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -399.119238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.119238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.544452 (E_RNA) where: Base-Base interactions energy: -259.959 where: short stacking energy: -106.678 Base-Backbone interact. energy: -0.052 local terms energy: -139.533348 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -27.845 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: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -398.563303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.563303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.069117 (E_RNA) where: Base-Base interactions energy: -266.914 where: short stacking energy: -124.237 Base-Backbone interact. energy: 4.285 local terms energy: -136.440218 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -379.485075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.485075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.439906 (E_RNA) where: Base-Base interactions energy: -251.803 where: short stacking energy: -117.810 Base-Backbone interact. energy: -0.913 local terms energy: -127.723631 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -30.559 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: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -375.452784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.452784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.577415 (E_RNA) where: Base-Base interactions energy: -242.255 where: short stacking energy: -107.913 Base-Backbone interact. energy: -0.560 local terms energy: -132.761733 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -22.795 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: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -551.530042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.530042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.874075 (E_RNA) where: Base-Base interactions energy: -375.282 where: short stacking energy: -168.502 Base-Backbone interact. energy: 0.450 local terms energy: -177.042046 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -507.753418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.753418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.280697 (E_RNA) where: Base-Base interactions energy: -327.421 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.308 local terms energy: -180.551571 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -502.359402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.359402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.026057 (E_RNA) where: Base-Base interactions energy: -325.934 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.336 local terms energy: -177.755737 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -455.271210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.271210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.902119 (E_RNA) where: Base-Base interactions energy: -293.648 where: short stacking energy: -146.438 Base-Backbone interact. energy: 3.116 local terms energy: -165.369906 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -38.705 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: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -436.683585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.683585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.127022 (E_RNA) where: Base-Base interactions energy: -286.133 where: short stacking energy: -131.796 Base-Backbone interact. energy: -0.867 local terms energy: -150.126629 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -424.083776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.083776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.362991 (E_RNA) where: Base-Base interactions energy: -267.290 where: short stacking energy: -126.390 Base-Backbone interact. energy: -0.168 local terms energy: -156.905551 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -421.805142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.805142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.247319 (E_RNA) where: Base-Base interactions energy: -272.558 where: short stacking energy: -129.522 Base-Backbone interact. energy: -0.124 local terms energy: -150.565025 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 1.442 (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: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -420.806882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.806882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.024237 (E_RNA) where: Base-Base interactions energy: -272.125 where: short stacking energy: -132.493 Base-Backbone interact. energy: -0.078 local terms energy: -148.821583 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -400.572425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.572425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.837775 (E_RNA) where: Base-Base interactions energy: -260.925 where: short stacking energy: -105.733 Base-Backbone interact. energy: -0.003 local terms energy: -140.909726 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -37.333 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: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -376.622111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.622111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.584375 (E_RNA) where: Base-Base interactions energy: -245.942 where: short stacking energy: -117.343 Base-Backbone interact. energy: -0.101 local terms energy: -131.542020 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -32.652 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: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -548.342139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.342139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.510124 (E_RNA) where: Base-Base interactions energy: -370.875 where: short stacking energy: -169.676 Base-Backbone interact. energy: 0.077 local terms energy: -177.712796 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -511.963222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.963222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.077724 (E_RNA) where: Base-Base interactions energy: -338.448 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.453 local terms energy: -173.176727 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -457.721367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.721367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.352095 (E_RNA) where: Base-Base interactions energy: -309.587 where: short stacking energy: -149.869 Base-Backbone interact. energy: -0.398 local terms energy: -148.367406 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -463.625048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.625048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.755503 (E_RNA) where: Base-Base interactions energy: -309.091 where: short stacking energy: -132.865 Base-Backbone interact. energy: -0.868 local terms energy: -153.796790 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -37.265 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: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -425.046643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.046643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.292412 (E_RNA) where: Base-Base interactions energy: -275.094 where: short stacking energy: -123.064 Base-Backbone interact. energy: -0.024 local terms energy: -150.173755 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -28.629 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: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -410.554876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.554876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.955260 (E_RNA) where: Base-Base interactions energy: -267.140 where: short stacking energy: -131.067 Base-Backbone interact. energy: -0.323 local terms energy: -143.492088 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -414.626644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.626644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.179541 (E_RNA) where: Base-Base interactions energy: -259.793 where: short stacking energy: -118.263 Base-Backbone interact. energy: -0.123 local terms energy: -155.263634 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -400.813611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.813611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.339991 (E_RNA) where: Base-Base interactions energy: -269.541 where: short stacking energy: -126.212 Base-Backbone interact. energy: -0.083 local terms energy: -131.716666 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -383.196520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.196520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.373707 (E_RNA) where: Base-Base interactions energy: -236.182 where: short stacking energy: -111.947 Base-Backbone interact. energy: -0.188 local terms energy: -147.003596 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -30.131 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: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -353.874543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.874543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.170914 (E_RNA) where: Base-Base interactions energy: -216.223 where: short stacking energy: -84.008 Base-Backbone interact. energy: -0.162 local terms energy: -137.786185 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -530.895584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.895584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.422183 (E_RNA) where: Base-Base interactions energy: -346.376 where: short stacking energy: -152.201 Base-Backbone interact. energy: -0.603 local terms energy: -184.443620 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -48.763 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: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -501.631618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.631618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.778216 (E_RNA) where: Base-Base interactions energy: -330.221 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.084 local terms energy: -172.473744 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -49.339 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: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -462.147563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.147563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.522284 (E_RNA) where: Base-Base interactions energy: -295.522 where: short stacking energy: -145.246 Base-Backbone interact. energy: -0.016 local terms energy: -166.983812 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -44.891 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: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -430.525260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.525260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.339102 (E_RNA) where: Base-Base interactions energy: -277.792 where: short stacking energy: -126.029 Base-Backbone interact. energy: -0.203 local terms energy: -153.343984 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -36.783 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: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -455.830334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.830334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.326849 (E_RNA) where: Base-Base interactions energy: -298.767 where: short stacking energy: -123.955 Base-Backbone interact. energy: -0.251 local terms energy: -157.308445 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -422.983210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.983210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.211872 (E_RNA) where: Base-Base interactions energy: -271.999 where: short stacking energy: -133.798 Base-Backbone interact. energy: -0.465 local terms energy: -150.747874 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -406.882711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.882711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.784489 (E_RNA) where: Base-Base interactions energy: -260.967 where: short stacking energy: -113.786 Base-Backbone interact. energy: -0.195 local terms energy: -146.623254 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -414.806477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.806477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.853386 (E_RNA) where: Base-Base interactions energy: -272.280 where: short stacking energy: -125.190 Base-Backbone interact. energy: -0.076 local terms energy: -142.497442 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -391.447375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.447375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.181603 (E_RNA) where: Base-Base interactions energy: -247.529 where: short stacking energy: -112.854 Base-Backbone interact. energy: 0.832 local terms energy: -145.484697 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -362.060326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.060326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.687706 (E_RNA) where: Base-Base interactions energy: -234.867 where: short stacking energy: -103.285 Base-Backbone interact. energy: -0.283 local terms energy: -127.537841 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -30.193 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: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -538.562760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.562760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.761446 (E_RNA) where: Base-Base interactions energy: -363.473 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.208 local terms energy: -175.080446 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -519.850568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.850568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.216008 (E_RNA) where: Base-Base interactions energy: -339.706 where: short stacking energy: -164.636 Base-Backbone interact. energy: 0.036 local terms energy: -180.545256 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -464.133150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.133150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.290103 (E_RNA) where: Base-Base interactions energy: -292.244 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.083 local terms energy: -171.962176 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -443.745595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.745595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.133422 (E_RNA) where: Base-Base interactions energy: -280.630 where: short stacking energy: -132.639 Base-Backbone interact. energy: -0.280 local terms energy: -163.223661 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -443.299471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.299471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.818761 (E_RNA) where: Base-Base interactions energy: -283.736 where: short stacking energy: -145.236 Base-Backbone interact. energy: 0.199 local terms energy: -160.281759 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -39.488 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: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -409.822791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.822791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.964377 (E_RNA) where: Base-Base interactions energy: -267.279 where: short stacking energy: -119.827 Base-Backbone interact. energy: 0.821 local terms energy: -143.506054 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -403.313185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.313185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.381959 (E_RNA) where: Base-Base interactions energy: -258.699 where: short stacking energy: -113.362 Base-Backbone interact. energy: -0.063 local terms energy: -144.619580 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -370.933064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.933064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.258410 (E_RNA) where: Base-Base interactions energy: -237.172 where: short stacking energy: -99.118 Base-Backbone interact. energy: -0.599 local terms energy: -133.487192 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -26.460 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: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -385.133212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.133212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.707938 (E_RNA) where: Base-Base interactions energy: -240.106 where: short stacking energy: -108.944 Base-Backbone interact. energy: -0.822 local terms energy: -145.779153 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -31.849 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: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -396.508829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.508829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.284446 (E_RNA) where: Base-Base interactions energy: -255.294 where: short stacking energy: -110.000 Base-Backbone interact. energy: -0.540 local terms energy: -141.450390 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -544.151622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.151622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.900248 (E_RNA) where: Base-Base interactions energy: -361.511 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.328 local terms energy: -183.061960 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -49.722 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: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -507.695448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.695448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.831593 (E_RNA) where: Base-Base interactions energy: -323.634 where: short stacking energy: -147.612 Base-Backbone interact. energy: -0.445 local terms energy: -183.752545 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -50.437 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: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -466.220784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.220784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.529743 (E_RNA) where: Base-Base interactions energy: -288.318 where: short stacking energy: -144.008 Base-Backbone interact. energy: -0.134 local terms energy: -178.077936 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -44.227 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: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -450.620071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.620071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.718667 (E_RNA) where: Base-Base interactions energy: -301.995 where: short stacking energy: -142.960 Base-Backbone interact. energy: 2.348 local terms energy: -151.071896 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -429.780047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.780047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.188616 (E_RNA) where: Base-Base interactions energy: -276.111 where: short stacking energy: -129.108 Base-Backbone interact. energy: -0.762 local terms energy: -153.315732 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -35.516 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: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -430.507946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.507946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.024958 (E_RNA) where: Base-Base interactions energy: -271.464 where: short stacking energy: -124.205 Base-Backbone interact. energy: -0.127 local terms energy: -159.434087 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -35.399 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: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -409.878281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.878281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.096497 (E_RNA) where: Base-Base interactions energy: -264.176 where: short stacking energy: -122.352 Base-Backbone interact. energy: -0.545 local terms energy: -145.375704 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -415.517302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.517302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.785205 (E_RNA) where: Base-Base interactions energy: -267.687 where: short stacking energy: -123.149 Base-Backbone interact. energy: -0.138 local terms energy: -147.959469 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -355.002784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.002784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.098131 (E_RNA) where: Base-Base interactions energy: -225.442 where: short stacking energy: -93.440 Base-Backbone interact. energy: -0.696 local terms energy: -128.960143 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -28.570 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: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -338.087660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.087660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.415165 (E_RNA) where: Base-Base interactions energy: -220.557 where: short stacking energy: -89.620 Base-Backbone interact. energy: -0.512 local terms energy: -118.346696 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -22.647 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -537.834439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.834439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.295563 (E_RNA) where: Base-Base interactions energy: -354.826 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.265 local terms energy: -183.204728 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -53.151 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -499.742459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.742459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.897874 (E_RNA) where: Base-Base interactions energy: -321.379 where: short stacking energy: -147.474 Base-Backbone interact. energy: -0.120 local terms energy: -178.399252 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -42.553 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: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -443.017946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.017946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.329725 (E_RNA) where: Base-Base interactions energy: -279.146 where: short stacking energy: -133.891 Base-Backbone interact. energy: -0.291 local terms energy: -163.893339 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -38.178 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: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -449.513612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.513612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.671031 (E_RNA) where: Base-Base interactions energy: -285.671 where: short stacking energy: -139.818 Base-Backbone interact. energy: -0.433 local terms energy: -163.567371 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -435.886573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.886573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.475590 (E_RNA) where: Base-Base interactions energy: -280.836 where: short stacking energy: -129.757 Base-Backbone interact. energy: -0.320 local terms energy: -155.320104 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -38.709 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: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -441.958313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.958313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.261689 (E_RNA) where: Base-Base interactions energy: -286.296 where: short stacking energy: -131.481 Base-Backbone interact. energy: -0.621 local terms energy: -155.344582 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -43.102 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: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -431.532194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.532194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.516716 (E_RNA) where: Base-Base interactions energy: -262.776 where: short stacking energy: -125.639 Base-Backbone interact. energy: 0.043 local terms energy: -169.783890 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -405.585824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.585824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.884286 (E_RNA) where: Base-Base interactions energy: -274.664 where: short stacking energy: -133.849 Base-Backbone interact. energy: -0.308 local terms energy: -130.912554 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -35.654 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: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -345.122908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.122908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.619482 (E_RNA) where: Base-Base interactions energy: -234.882 where: short stacking energy: -102.746 Base-Backbone interact. energy: -0.516 local terms energy: -110.222203 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -350.000700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.000700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.524188 (E_RNA) where: Base-Base interactions energy: -222.950 where: short stacking energy: -87.075 Base-Backbone interact. energy: 1.522 local terms energy: -129.096852 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -23.550 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: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -540.369899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.369899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.022514 (E_RNA) where: Base-Base interactions energy: -362.329 where: short stacking energy: -178.490 Base-Backbone interact. energy: -1.642 local terms energy: -177.051417 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -54.049 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: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -492.176999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.176999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.453590 (E_RNA) where: Base-Base interactions energy: -322.741 where: short stacking energy: -156.325 Base-Backbone interact. energy: -0.201 local terms energy: -169.511474 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -506.937717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.937717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.426851 (E_RNA) where: Base-Base interactions energy: -343.028 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.010 local terms energy: -164.388748 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -457.932171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.932171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.109788 (E_RNA) where: Base-Base interactions energy: -299.469 where: short stacking energy: -140.698 Base-Backbone interact. energy: 0.443 local terms energy: -159.082955 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -425.536227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.536227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.802818 (E_RNA) where: Base-Base interactions energy: -266.781 where: short stacking energy: -123.700 Base-Backbone interact. energy: 0.639 local terms energy: -159.661466 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -37.898 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: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -454.111534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.111534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.642613 (E_RNA) where: Base-Base interactions energy: -301.660 where: short stacking energy: -131.480 Base-Backbone interact. energy: 0.093 local terms energy: -153.075285 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -43.037 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: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -404.138223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.138223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.638112 (E_RNA) where: Base-Base interactions energy: -254.779 where: short stacking energy: -107.942 Base-Backbone interact. energy: -0.537 local terms energy: -149.323011 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -28.265 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: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -413.550912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.550912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.877887 (E_RNA) where: Base-Base interactions energy: -277.029 where: short stacking energy: -127.762 Base-Backbone interact. energy: -0.306 local terms energy: -136.542410 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -33.602 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -368.660692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.660692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.043071 (E_RNA) where: Base-Base interactions energy: -239.695 where: short stacking energy: -98.276 Base-Backbone interact. energy: 1.008 local terms energy: -130.356163 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -30.035 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: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -392.293160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.293160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.799590 (E_RNA) where: Base-Base interactions energy: -240.901 where: short stacking energy: -101.272 Base-Backbone interact. energy: -0.160 local terms energy: -151.738375 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -34.826 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: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -541.096950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.096950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.406833 (E_RNA) where: Base-Base interactions energy: -357.820 where: short stacking energy: -168.393 Base-Backbone interact. energy: -0.043 local terms energy: -183.544176 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -54.848 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -514.586695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.586695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.987606 (E_RNA) where: Base-Base interactions energy: -325.289 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.069 local terms energy: -189.629916 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -506.636623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.636623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.607620 (E_RNA) where: Base-Base interactions energy: -335.458 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.529 local terms energy: -171.620351 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -50.987 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: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -454.858721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.858721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.992137 (E_RNA) where: Base-Base interactions energy: -298.197 where: short stacking energy: -144.724 Base-Backbone interact. energy: -0.102 local terms energy: -156.693319 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -46.106 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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -463.962645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.962645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.485486 (E_RNA) where: Base-Base interactions energy: -308.674 where: short stacking energy: -138.116 Base-Backbone interact. energy: -0.109 local terms energy: -155.702265 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -46.211 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: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -414.035487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.035487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.450820 (E_RNA) where: Base-Base interactions energy: -255.825 where: short stacking energy: -118.674 Base-Backbone interact. energy: -0.170 local terms energy: -158.455237 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -39.090 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: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -425.150429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.150429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.271559 (E_RNA) where: Base-Base interactions energy: -271.201 where: short stacking energy: -126.567 Base-Backbone interact. energy: -0.564 local terms energy: -153.506618 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -38.801 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: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -403.286202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.286202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.657379 (E_RNA) where: Base-Base interactions energy: -268.539 where: short stacking energy: -120.676 Base-Backbone interact. energy: -0.074 local terms energy: -135.044861 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -32.976 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: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -384.136698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.136698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.568738 (E_RNA) where: Base-Base interactions energy: -256.646 where: short stacking energy: -116.300 Base-Backbone interact. energy: -0.559 local terms energy: -127.363675 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -359.273937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.273937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.331477 (E_RNA) where: Base-Base interactions energy: -229.157 where: short stacking energy: -101.441 Base-Backbone interact. energy: 0.346 local terms energy: -131.520428 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -549.802644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.802644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.169868 (E_RNA) where: Base-Base interactions energy: -365.534 where: short stacking energy: -174.027 Base-Backbone interact. energy: -0.343 local terms energy: -184.292792 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -515.560991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.560991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.106206 (E_RNA) where: Base-Base interactions energy: -335.339 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.077 local terms energy: -180.690119 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -51.026 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: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -498.152660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.152660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.027391 (E_RNA) where: Base-Base interactions energy: -332.703 where: short stacking energy: -151.893 Base-Backbone interact. energy: -0.460 local terms energy: -165.864222 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -44.507 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: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -442.846195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.846195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.438895 (E_RNA) where: Base-Base interactions energy: -286.717 where: short stacking energy: -137.421 Base-Backbone interact. energy: -0.229 local terms energy: -156.492539 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -40.874 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: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -451.358135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.358135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.469695 (E_RNA) where: Base-Base interactions energy: -293.361 where: short stacking energy: -125.401 Base-Backbone interact. energy: 0.434 local terms energy: -158.543255 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -438.771569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.771569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.075688 (E_RNA) where: Base-Base interactions energy: -286.866 where: short stacking energy: -147.091 Base-Backbone interact. energy: 0.638 local terms energy: -152.847308 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -407.841628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.841628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.029266 (E_RNA) where: Base-Base interactions energy: -266.727 where: short stacking energy: -116.516 Base-Backbone interact. energy: -0.445 local terms energy: -140.856372 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -34.694 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: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -401.416848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.416848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.943982 (E_RNA) where: Base-Base interactions energy: -257.181 where: short stacking energy: -118.221 Base-Backbone interact. energy: -0.096 local terms energy: -144.667042 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -31.539 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -389.745121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.745121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.274452 (E_RNA) where: Base-Base interactions energy: -253.109 where: short stacking energy: -120.332 Base-Backbone interact. energy: -0.165 local terms energy: -136.999812 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -358.237390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.237390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.564581 (E_RNA) where: Base-Base interactions energy: -238.270 where: short stacking energy: -102.017 Base-Backbone interact. energy: -0.254 local terms energy: -120.040342 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -25.362 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: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -545.531528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.531528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.841237 (E_RNA) where: Base-Base interactions energy: -362.155 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.365 local terms energy: -183.321575 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -55.438 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -534.162121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.162121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.714609 (E_RNA) where: Base-Base interactions energy: -355.033 where: short stacking energy: -175.144 Base-Backbone interact. energy: -0.497 local terms energy: -179.184895 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -50.611 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: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -496.510212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.510212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.710535 (E_RNA) where: Base-Base interactions energy: -332.384 where: short stacking energy: -155.669 Base-Backbone interact. energy: 0.184 local terms energy: -164.510612 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -46.638 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: 222 Temperature: 1.050000 Total energy: -440.787705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.787705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.505087 (E_RNA) where: Base-Base interactions energy: -281.706 where: short stacking energy: -139.761 Base-Backbone interact. energy: -0.022 local terms energy: -159.777407 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -38.639 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: 222 Temperature: 1.100000 Total energy: -438.751325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.751325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.384755 (E_RNA) where: Base-Base interactions energy: -294.125 where: short stacking energy: -144.355 Base-Backbone interact. energy: 0.493 local terms energy: -145.752574 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -39.928 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: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -423.482361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.482361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.825202 (E_RNA) where: Base-Base interactions energy: -279.972 where: short stacking energy: -136.353 Base-Backbone interact. energy: -0.352 local terms energy: -143.501210 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -403.033995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.033995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.789994 (E_RNA) where: Base-Base interactions energy: -263.479 where: short stacking energy: -118.720 Base-Backbone interact. energy: -0.301 local terms energy: -140.010061 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -30.338 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: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -391.133302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.133302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.319109 (E_RNA) where: Base-Base interactions energy: -255.523 where: short stacking energy: -115.468 Base-Backbone interact. energy: -0.265 local terms energy: -135.531742 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -28.509 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: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -360.420532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.420532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.668969 (E_RNA) where: Base-Base interactions energy: -242.438 where: short stacking energy: -101.195 Base-Backbone interact. energy: 3.712 local terms energy: -121.943123 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -362.920854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.920854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.120811 (E_RNA) where: Base-Base interactions energy: -240.091 where: short stacking energy: -99.912 Base-Backbone interact. energy: -0.606 local terms energy: -122.424249 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -21.439 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: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -545.225847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.225847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.345589 (E_RNA) where: Base-Base interactions energy: -363.047 where: short stacking energy: -167.777 Base-Backbone interact. energy: 1.044 local terms energy: -183.342179 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -525.123560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.123560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.426136 (E_RNA) where: Base-Base interactions energy: -346.703 where: short stacking energy: -174.782 Base-Backbone interact. energy: -0.004 local terms energy: -178.719362 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -55.429 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -491.526382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.526382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.551949 (E_RNA) where: Base-Base interactions energy: -315.763 where: short stacking energy: -137.566 Base-Backbone interact. energy: 0.616 local terms energy: -176.404989 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -441.064391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.064391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.563499 (E_RNA) where: Base-Base interactions energy: -287.164 where: short stacking energy: -137.890 Base-Backbone interact. energy: -0.414 local terms energy: -153.985237 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -41.192 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: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -436.870634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.870634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.041394 (E_RNA) where: Base-Base interactions energy: -275.359 where: short stacking energy: -130.763 Base-Backbone interact. energy: 0.141 local terms energy: -161.823736 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -442.237936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.237936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.445857 (E_RNA) where: Base-Base interactions energy: -294.684 where: short stacking energy: -142.561 Base-Backbone interact. energy: -0.037 local terms energy: -147.725089 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -37.366 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: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -431.605312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.605312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.853516 (E_RNA) where: Base-Base interactions energy: -268.797 where: short stacking energy: -115.254 Base-Backbone interact. energy: 0.374 local terms energy: -163.430245 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -374.746993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.746993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.324010 (E_RNA) where: Base-Base interactions energy: -249.325 where: short stacking energy: -112.192 Base-Backbone interact. energy: 0.294 local terms energy: -126.292670 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -28.377 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: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -383.698514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.698514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.915835 (E_RNA) where: Base-Base interactions energy: -244.945 where: short stacking energy: -116.462 Base-Backbone interact. energy: 3.236 local terms energy: -142.206632 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -33.279 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: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -358.934199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.934199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.987256 (E_RNA) where: Base-Base interactions energy: -232.350 where: short stacking energy: -102.779 Base-Backbone interact. energy: -0.469 local terms energy: -127.168469 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -32.920 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: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -529.517866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.517866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.664612 (E_RNA) where: Base-Base interactions energy: -356.515 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.318 local terms energy: -172.831568 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -46.503 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: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -516.415255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.415255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.721615 (E_RNA) where: Base-Base interactions energy: -337.741 where: short stacking energy: -170.605 Base-Backbone interact. energy: 0.916 local terms energy: -179.895706 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -53.409 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -484.846685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.846685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.368391 (E_RNA) where: Base-Base interactions energy: -322.411 where: short stacking energy: -150.706 Base-Backbone interact. energy: 0.196 local terms energy: -163.153432 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -42.452 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: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -444.233627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.233627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.752848 (E_RNA) where: Base-Base interactions energy: -284.102 where: short stacking energy: -138.014 Base-Backbone interact. energy: 0.147 local terms energy: -160.798564 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -39.912 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: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -438.567383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.567383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.847505 (E_RNA) where: Base-Base interactions energy: -284.013 where: short stacking energy: -138.549 Base-Backbone interact. energy: -0.098 local terms energy: -154.736781 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -410.786116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.786116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.625359 (E_RNA) where: Base-Base interactions energy: -266.405 where: short stacking energy: -131.572 Base-Backbone interact. energy: -0.720 local terms energy: -144.500628 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -403.271070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.271070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.482827 (E_RNA) where: Base-Base interactions energy: -260.643 where: short stacking energy: -117.476 Base-Backbone interact. energy: 3.242 local terms energy: -146.081922 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -394.001297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.001297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.201575 (E_RNA) where: Base-Base interactions energy: -258.297 where: short stacking energy: -117.260 Base-Backbone interact. energy: -0.047 local terms energy: -135.857297 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -31.534 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: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -386.189208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.189208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.960139 (E_RNA) where: Base-Base interactions energy: -251.331 where: short stacking energy: -108.551 Base-Backbone interact. energy: -0.483 local terms energy: -135.145443 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -34.383 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: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -359.994084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.994084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.711498 (E_RNA) where: Base-Base interactions energy: -235.804 where: short stacking energy: -98.415 Base-Backbone interact. energy: -0.566 local terms energy: -124.341413 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -25.335 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: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -541.372634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.372634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.765703 (E_RNA) where: Base-Base interactions energy: -368.295 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.676 local terms energy: -172.794844 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -514.477794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.477794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.635406 (E_RNA) where: Base-Base interactions energy: -340.032 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.266 local terms energy: -174.336584 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -487.424301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.424301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.983772 (E_RNA) where: Base-Base interactions energy: -325.125 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.106 local terms energy: -162.753211 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -454.279178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.279178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.453544 (E_RNA) where: Base-Base interactions energy: -297.163 where: short stacking energy: -140.193 Base-Backbone interact. energy: -0.166 local terms energy: -157.124432 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -441.822948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.822948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.354126 (E_RNA) where: Base-Base interactions energy: -283.543 where: short stacking energy: -133.040 Base-Backbone interact. energy: 0.397 local terms energy: -159.207642 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -35.767 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: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -413.469445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.469445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.920093 (E_RNA) where: Base-Base interactions energy: -273.227 where: short stacking energy: -130.535 Base-Backbone interact. energy: -0.253 local terms energy: -140.440686 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -33.575 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: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -418.299393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.299393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.865249 (E_RNA) where: Base-Base interactions energy: -272.140 where: short stacking energy: -132.368 Base-Backbone interact. energy: 1.040 local terms energy: -147.764767 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -36.651 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: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -410.497857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.497857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.363294 (E_RNA) where: Base-Base interactions energy: -263.876 where: short stacking energy: -116.600 Base-Backbone interact. energy: -0.234 local terms energy: -147.253680 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -389.753517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.753517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.911885 (E_RNA) where: Base-Base interactions energy: -262.010 where: short stacking energy: -118.122 Base-Backbone interact. energy: -0.776 local terms energy: -127.126152 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -33.916 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: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -340.982729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.982729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.192066 (E_RNA) where: Base-Base interactions energy: -219.811 where: short stacking energy: -83.371 Base-Backbone interact. energy: -0.752 local terms energy: -121.628887 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -17.165 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: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -533.497296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.497296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.704138 (E_RNA) where: Base-Base interactions energy: -358.521 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.322 local terms energy: -174.860316 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -505.327774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.327774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.427438 (E_RNA) where: Base-Base interactions energy: -340.752 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.243 local terms energy: -164.432063 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -45.511 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: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -502.984587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.984587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.172984 (E_RNA) where: Base-Base interactions energy: -324.748 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.163 local terms energy: -179.262013 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -49.147 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: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -487.034233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.034233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.377852 (E_RNA) where: Base-Base interactions energy: -327.922 where: short stacking energy: -166.255 Base-Backbone interact. energy: 0.201 local terms energy: -159.656853 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -55.408 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -448.075969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.075969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.338809 (E_RNA) where: Base-Base interactions energy: -297.096 where: short stacking energy: -136.936 Base-Backbone interact. energy: -0.228 local terms energy: -151.014766 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -429.790376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.790376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.869439 (E_RNA) where: Base-Base interactions energy: -290.487 where: short stacking energy: -126.841 Base-Backbone interact. energy: -0.115 local terms energy: -139.267202 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -33.837 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: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -421.346820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.346820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.933631 (E_RNA) where: Base-Base interactions energy: -261.373 where: short stacking energy: -124.190 Base-Backbone interact. energy: -0.196 local terms energy: -160.365124 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -397.064743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.064743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.178143 (E_RNA) where: Base-Base interactions energy: -263.373 where: short stacking energy: -111.708 Base-Backbone interact. energy: 1.442 local terms energy: -135.247820 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -28.185 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: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -349.310114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.310114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.835828 (E_RNA) where: Base-Base interactions energy: -235.165 where: short stacking energy: -84.779 Base-Backbone interact. energy: -0.445 local terms energy: -114.225211 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -16.172 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: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -384.453831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.453831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.425239 (E_RNA) where: Base-Base interactions energy: -264.004 where: short stacking energy: -108.912 Base-Backbone interact. energy: -1.027 local terms energy: -120.394580 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -30.295 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: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -535.219385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.219385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.441833 (E_RNA) where: Base-Base interactions energy: -352.565 where: short stacking energy: -175.489 Base-Backbone interact. energy: 2.124 local terms energy: -185.000209 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -52.838 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: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -521.137620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.137620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.801672 (E_RNA) where: Base-Base interactions energy: -347.222 where: short stacking energy: -158.778 Base-Backbone interact. energy: 0.481 local terms energy: -175.060591 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -49.932 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: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -486.791794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.791794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.308433 (E_RNA) where: Base-Base interactions energy: -314.605 where: short stacking energy: -144.390 Base-Backbone interact. energy: -0.068 local terms energy: -172.635191 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -450.673556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.673556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.269813 (E_RNA) where: Base-Base interactions energy: -285.044 where: short stacking energy: -140.890 Base-Backbone interact. energy: -0.222 local terms energy: -166.003636 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -40.458 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: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -450.034912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.034912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.254238 (E_RNA) where: Base-Base interactions energy: -290.962 where: short stacking energy: -126.665 Base-Backbone interact. energy: -0.019 local terms energy: -159.273458 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -431.695762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.695762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.135553 (E_RNA) where: Base-Base interactions energy: -279.367 where: short stacking energy: -117.862 Base-Backbone interact. energy: -0.655 local terms energy: -152.113781 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -34.411 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: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -418.455710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.455710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.888736 (E_RNA) where: Base-Base interactions energy: -277.242 where: short stacking energy: -129.377 Base-Backbone interact. energy: -0.264 local terms energy: -141.381811 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -380.903357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.903357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.591060 (E_RNA) where: Base-Base interactions energy: -239.816 where: short stacking energy: -110.076 Base-Backbone interact. energy: -0.287 local terms energy: -141.487748 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -378.954484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.954484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.916108 (E_RNA) where: Base-Base interactions energy: -236.629 where: short stacking energy: -103.314 Base-Backbone interact. energy: 1.453 local terms energy: -144.739685 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -32.214 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: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -388.940889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.940889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.048575 (E_RNA) where: Base-Base interactions energy: -248.485 where: short stacking energy: -101.415 Base-Backbone interact. energy: 1.163 local terms energy: -141.726859 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -31.745 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: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -525.590682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.590682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.406258 (E_RNA) where: Base-Base interactions energy: -335.045 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.084 local terms energy: -191.278063 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -502.761754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.761754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.101817 (E_RNA) where: Base-Base interactions energy: -320.992 where: short stacking energy: -146.585 Base-Backbone interact. energy: -0.078 local terms energy: -182.031442 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -44.158 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: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -514.888759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.888759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.645260 (E_RNA) where: Base-Base interactions energy: -338.684 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.033 local terms energy: -176.928644 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -54.976 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -448.033617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.033617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.825715 (E_RNA) where: Base-Base interactions energy: -295.259 where: short stacking energy: -141.493 Base-Backbone interact. energy: -0.075 local terms energy: -153.491884 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -42.325 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: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -449.162178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.162178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.549011 (E_RNA) where: Base-Base interactions energy: -300.395 where: short stacking energy: -133.437 Base-Backbone interact. energy: -0.425 local terms energy: -148.729477 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -430.929326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.929326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.956924 (E_RNA) where: Base-Base interactions energy: -269.792 where: short stacking energy: -135.146 Base-Backbone interact. energy: -0.207 local terms energy: -161.957474 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -400.556278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.556278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.759140 (E_RNA) where: Base-Base interactions energy: -276.672 where: short stacking energy: -116.054 Base-Backbone interact. energy: 2.461 local terms energy: -126.548739 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -376.085636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.085636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.325081 (E_RNA) where: Base-Base interactions energy: -247.774 where: short stacking energy: -106.361 Base-Backbone interact. energy: -0.309 local terms energy: -128.242441 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -376.222956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.222956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.513990 (E_RNA) where: Base-Base interactions energy: -247.202 where: short stacking energy: -112.877 Base-Backbone interact. energy: -0.449 local terms energy: -129.862880 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -29.260 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: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -376.796107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.796107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.708272 (E_RNA) where: Base-Base interactions energy: -241.877 where: short stacking energy: -102.318 Base-Backbone interact. energy: 1.452 local terms energy: -137.283322 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -26.994 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: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -513.853819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.853819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.449177 (E_RNA) where: Base-Base interactions energy: -342.327 where: short stacking energy: -155.675 Base-Backbone interact. energy: 0.309 local terms energy: -172.431624 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -52.553 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: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -509.206261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.206261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.610264 (E_RNA) where: Base-Base interactions energy: -328.966 where: short stacking energy: -160.886 Base-Backbone interact. energy: 0.433 local terms energy: -181.078062 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -476.624146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.624146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.883574 (E_RNA) where: Base-Base interactions energy: -315.220 where: short stacking energy: -140.154 Base-Backbone interact. energy: 0.365 local terms energy: -162.028901 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -471.853437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.853437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.883691 (E_RNA) where: Base-Base interactions energy: -307.231 where: short stacking energy: -145.211 Base-Backbone interact. energy: -0.195 local terms energy: -164.458184 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -44.238 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -440.793664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.793664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.935574 (E_RNA) where: Base-Base interactions energy: -289.070 where: short stacking energy: -136.879 Base-Backbone interact. energy: -0.103 local terms energy: -151.762844 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -35.479 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: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -441.014344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.014344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.328828 (E_RNA) where: Base-Base interactions energy: -279.435 where: short stacking energy: -135.068 Base-Backbone interact. energy: -1.007 local terms energy: -160.886666 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -394.784493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.784493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.379816 (E_RNA) where: Base-Base interactions energy: -257.961 where: short stacking energy: -114.304 Base-Backbone interact. energy: -0.039 local terms energy: -137.379379 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -391.711192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.711192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.361515 (E_RNA) where: Base-Base interactions energy: -245.844 where: short stacking energy: -112.459 Base-Backbone interact. energy: -0.187 local terms energy: -146.330506 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -26.901 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: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -350.498228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.498228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.402692 (E_RNA) where: Base-Base interactions energy: -229.396 where: short stacking energy: -96.503 Base-Backbone interact. energy: -0.219 local terms energy: -121.787791 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -26.682 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: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -373.386031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.386031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.166848 (E_RNA) where: Base-Base interactions energy: -238.556 where: short stacking energy: -110.605 Base-Backbone interact. energy: -0.741 local terms energy: -134.870171 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -31.831 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: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -515.209464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.209464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.777850 (E_RNA) where: Base-Base interactions energy: -333.888 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.452 local terms energy: -181.438180 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -48.619 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: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -511.439421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.439421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.301282 (E_RNA) where: Base-Base interactions energy: -336.702 where: short stacking energy: -155.203 Base-Backbone interact. energy: -0.144 local terms energy: -175.455452 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -452.650095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.650095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.853175 (E_RNA) where: Base-Base interactions energy: -306.588 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.988 local terms energy: -145.277241 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -467.538698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.538698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.881103 (E_RNA) where: Base-Base interactions energy: -311.530 where: short stacking energy: -142.637 Base-Backbone interact. energy: 0.293 local terms energy: -156.644436 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -442.649770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.649770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.843074 (E_RNA) where: Base-Base interactions energy: -287.270 where: short stacking energy: -133.769 Base-Backbone interact. energy: -0.296 local terms energy: -155.277375 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -410.319305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.319305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.892187 (E_RNA) where: Base-Base interactions energy: -274.798 where: short stacking energy: -129.074 Base-Backbone interact. energy: 0.945 local terms energy: -137.039684 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -36.809 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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -378.684063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.684063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.442907 (E_RNA) where: Base-Base interactions energy: -256.132 where: short stacking energy: -117.889 Base-Backbone interact. energy: -0.077 local terms energy: -123.234467 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -25.689 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: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -393.811880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.811880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.884657 (E_RNA) where: Base-Base interactions energy: -258.631 where: short stacking energy: -107.099 Base-Backbone interact. energy: -0.836 local terms energy: -134.417484 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -34.689 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: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -384.689755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.689755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.821154 (E_RNA) where: Base-Base interactions energy: -237.298 where: short stacking energy: -92.907 Base-Backbone interact. energy: -0.477 local terms energy: -148.046089 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -368.194226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.194226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.922598 (E_RNA) where: Base-Base interactions energy: -238.194 where: short stacking energy: -107.166 Base-Backbone interact. energy: -0.217 local terms energy: -130.511975 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -28.542 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: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -527.697325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.697325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.992146 (E_RNA) where: Base-Base interactions energy: -332.545 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.043 local terms energy: -195.404855 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -57.006 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: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -503.459797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.459797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.555287 (E_RNA) where: Base-Base interactions energy: -330.705 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.137 local terms energy: -172.713672 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -47.290 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: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -468.512264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.512264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.868669 (E_RNA) where: Base-Base interactions energy: -301.544 where: short stacking energy: -146.907 Base-Backbone interact. energy: 0.077 local terms energy: -167.401237 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -469.801682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.801682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.920102 (E_RNA) where: Base-Base interactions energy: -299.760 where: short stacking energy: -136.724 Base-Backbone interact. energy: -0.589 local terms energy: -169.571809 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -432.942667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.942667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.365660 (E_RNA) where: Base-Base interactions energy: -281.637 where: short stacking energy: -125.466 Base-Backbone interact. energy: -0.177 local terms energy: -151.551509 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -388.704805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.704805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.911877 (E_RNA) where: Base-Base interactions energy: -252.301 where: short stacking energy: -104.704 Base-Backbone interact. energy: -0.486 local terms energy: -136.124797 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -21.862 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -437.191185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.191185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.587359 (E_RNA) where: Base-Base interactions energy: -281.498 where: short stacking energy: -127.795 Base-Backbone interact. energy: -0.096 local terms energy: -155.993931 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -399.624661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.624661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.802238 (E_RNA) where: Base-Base interactions energy: -267.819 where: short stacking energy: -134.846 Base-Backbone interact. energy: 0.342 local terms energy: -132.325243 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -40.382 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: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -373.304774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.304774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.236165 (E_RNA) where: Base-Base interactions energy: -235.553 where: short stacking energy: -97.680 Base-Backbone interact. energy: 0.010 local terms energy: -138.693694 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -337.692150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.692150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.278837 (E_RNA) where: Base-Base interactions energy: -202.961 where: short stacking energy: -84.057 Base-Backbone interact. energy: -0.451 local terms energy: -134.866794 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -516.378892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.378892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.794451 (E_RNA) where: Base-Base interactions energy: -340.962 where: short stacking energy: -175.294 Base-Backbone interact. energy: -0.233 local terms energy: -175.599782 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -52.465 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: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -506.039451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.039451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.926495 (E_RNA) where: Base-Base interactions energy: -335.217 where: short stacking energy: -151.602 Base-Backbone interact. energy: -0.386 local terms energy: -171.324043 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -42.429 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: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -507.367003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.367003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.019872 (E_RNA) where: Base-Base interactions energy: -334.164 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.193 local terms energy: -173.662756 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -51.952 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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -452.676253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.676253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.532655 (E_RNA) where: Base-Base interactions energy: -291.055 where: short stacking energy: -137.075 Base-Backbone interact. energy: -0.037 local terms energy: -162.440832 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -419.741182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.741182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.216356 (E_RNA) where: Base-Base interactions energy: -284.033 where: short stacking energy: -139.601 Base-Backbone interact. energy: 0.018 local terms energy: -136.200972 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -408.398704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.398704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.003718 (E_RNA) where: Base-Base interactions energy: -258.815 where: short stacking energy: -112.448 Base-Backbone interact. energy: -0.134 local terms energy: -150.055500 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -410.138389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.138389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.939249 (E_RNA) where: Base-Base interactions energy: -263.426 where: short stacking energy: -110.640 Base-Backbone interact. energy: 0.937 local terms energy: -148.450677 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -391.474423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.474423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.027034 (E_RNA) where: Base-Base interactions energy: -254.490 where: short stacking energy: -117.536 Base-Backbone interact. energy: -0.106 local terms energy: -137.430656 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -366.060056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.060056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.254939 (E_RNA) where: Base-Base interactions energy: -245.528 where: short stacking energy: -111.178 Base-Backbone interact. energy: -0.328 local terms energy: -120.398865 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -31.968 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: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -386.426591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.426591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.929999 (E_RNA) where: Base-Base interactions energy: -261.710 where: short stacking energy: -109.616 Base-Backbone interact. energy: -0.798 local terms energy: -124.422044 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -33.726 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: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -523.692949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.692949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.858527 (E_RNA) where: Base-Base interactions energy: -354.069 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.025 local terms energy: -169.763864 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -513.774096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.774096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.560512 (E_RNA) where: Base-Base interactions energy: -337.624 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.794 local terms energy: -176.141772 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -49.652 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: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -506.697332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.697332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.975834 (E_RNA) where: Base-Base interactions energy: -339.021 where: short stacking energy: -148.163 Base-Backbone interact. energy: -0.508 local terms energy: -167.446324 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -450.403678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.403678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.671185 (E_RNA) where: Base-Base interactions energy: -287.912 where: short stacking energy: -147.445 Base-Backbone interact. energy: 1.501 local terms energy: -164.260217 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -441.238199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.238199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.343372 (E_RNA) where: Base-Base interactions energy: -287.193 where: short stacking energy: -140.498 Base-Backbone interact. energy: 0.538 local terms energy: -154.688847 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -41.361 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: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -424.639459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.639459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.975067 (E_RNA) where: Base-Base interactions energy: -270.021 where: short stacking energy: -135.750 Base-Backbone interact. energy: -0.043 local terms energy: -154.910336 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -39.496 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: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -380.453825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.453825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.630869 (E_RNA) where: Base-Base interactions energy: -250.123 where: short stacking energy: -110.046 Base-Backbone interact. energy: -0.706 local terms energy: -129.802083 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -23.544 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: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -392.437750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.437750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.570868 (E_RNA) where: Base-Base interactions energy: -264.155 where: short stacking energy: -119.189 Base-Backbone interact. energy: -0.676 local terms energy: -127.739748 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -31.863 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: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -370.409819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.409819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.504021 (E_RNA) where: Base-Base interactions energy: -235.002 where: short stacking energy: -92.778 Base-Backbone interact. energy: -0.238 local terms energy: -135.264189 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -32.133 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: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -369.734770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.734770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.088851 (E_RNA) where: Base-Base interactions energy: -238.350 where: short stacking energy: -99.859 Base-Backbone interact. energy: -0.204 local terms energy: -131.534401 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -29.681 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: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -515.609987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.609987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.817114 (E_RNA) where: Base-Base interactions energy: -343.105 where: short stacking energy: -164.908 Base-Backbone interact. energy: -1.419 local terms energy: -171.293107 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -49.190 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: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -518.077787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.077787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.426710 (E_RNA) where: Base-Base interactions energy: -336.247 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.042 local terms energy: -182.137323 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -505.794730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.794730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.090086 (E_RNA) where: Base-Base interactions energy: -331.692 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.283 local terms energy: -174.115078 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -446.290039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.290039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.596567 (E_RNA) where: Base-Base interactions energy: -293.873 where: short stacking energy: -141.876 Base-Backbone interact. energy: -0.115 local terms energy: -152.608652 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -432.053845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.053845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.772946 (E_RNA) where: Base-Base interactions energy: -280.507 where: short stacking energy: -139.209 Base-Backbone interact. energy: -0.267 local terms energy: -151.998778 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -433.044924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.044924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.124057 (E_RNA) where: Base-Base interactions energy: -270.834 where: short stacking energy: -126.588 Base-Backbone interact. energy: -0.098 local terms energy: -162.192481 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -41.003 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: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -401.668800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.668800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.412179 (E_RNA) where: Base-Base interactions energy: -260.062 where: short stacking energy: -120.586 Base-Backbone interact. energy: -0.103 local terms energy: -142.247348 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -388.204587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.204587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.209261 (E_RNA) where: Base-Base interactions energy: -243.177 where: short stacking energy: -120.101 Base-Backbone interact. energy: -0.009 local terms energy: -146.022869 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -382.200921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.200921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.282719 (E_RNA) where: Base-Base interactions energy: -240.662 where: short stacking energy: -109.387 Base-Backbone interact. energy: -0.316 local terms energy: -141.304602 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -29.991 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: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -344.365759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.365759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.886665 (E_RNA) where: Base-Base interactions energy: -221.425 where: short stacking energy: -87.704 Base-Backbone interact. energy: -0.127 local terms energy: -123.334285 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -27.629 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: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -524.758697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.758697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.033941 (E_RNA) where: Base-Base interactions energy: -351.058 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.355 local terms energy: -173.620662 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -504.984199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.984199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.304319 (E_RNA) where: Base-Base interactions energy: -334.258 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.167 local terms energy: -170.878947 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -506.363067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.363067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.200465 (E_RNA) where: Base-Base interactions energy: -337.767 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.007 local terms energy: -169.427003 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -50.530 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: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -447.980920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.980920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.394254 (E_RNA) where: Base-Base interactions energy: -283.361 where: short stacking energy: -138.170 Base-Backbone interact. energy: -0.435 local terms energy: -164.598423 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -452.883386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.883386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.568448 (E_RNA) where: Base-Base interactions energy: -301.159 where: short stacking energy: -145.296 Base-Backbone interact. energy: 0.835 local terms energy: -153.244697 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -39.075 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: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -413.917567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.917567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.361248 (E_RNA) where: Base-Base interactions energy: -272.921 where: short stacking energy: -128.697 Base-Backbone interact. energy: -1.445 local terms energy: -139.994729 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -414.018445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.018445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.571410 (E_RNA) where: Base-Base interactions energy: -277.665 where: short stacking energy: -123.419 Base-Backbone interact. energy: -0.369 local terms energy: -136.537491 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -399.022494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.022494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.581052 (E_RNA) where: Base-Base interactions energy: -284.423 where: short stacking energy: -140.423 Base-Backbone interact. energy: -0.040 local terms energy: -115.117773 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -384.730882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.730882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.825116 (E_RNA) where: Base-Base interactions energy: -260.483 where: short stacking energy: -118.099 Base-Backbone interact. energy: -0.144 local terms energy: -124.198116 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -29.117 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: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -355.296333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.296333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.688598 (E_RNA) where: Base-Base interactions energy: -237.537 where: short stacking energy: -103.127 Base-Backbone interact. energy: -0.086 local terms energy: -118.065309 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -22.779 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: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -513.257779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.257779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.439219 (E_RNA) where: Base-Base interactions energy: -331.090 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.770 local terms energy: -181.579867 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -509.769714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.769714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.136997 (E_RNA) where: Base-Base interactions energy: -331.794 where: short stacking energy: -161.448 Base-Backbone interact. energy: 0.976 local terms energy: -179.318525 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -490.511613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.511613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.607499 (E_RNA) where: Base-Base interactions energy: -318.964 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.027 local terms energy: -171.616481 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -463.034990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.034990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.341435 (E_RNA) where: Base-Base interactions energy: -310.020 where: short stacking energy: -148.518 Base-Backbone interact. energy: -0.139 local terms energy: -153.181696 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -438.296695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.296695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.568194 (E_RNA) where: Base-Base interactions energy: -281.417 where: short stacking energy: -132.248 Base-Backbone interact. energy: 0.012 local terms energy: -157.162715 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -444.891422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.891422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.253616 (E_RNA) where: Base-Base interactions energy: -289.568 where: short stacking energy: -137.330 Base-Backbone interact. energy: 0.203 local terms energy: -155.888699 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -415.018319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.018319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.196922 (E_RNA) where: Base-Base interactions energy: -273.736 where: short stacking energy: -123.619 Base-Backbone interact. energy: 0.075 local terms energy: -141.535780 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -33.913 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -384.647408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.647408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.807976 (E_RNA) where: Base-Base interactions energy: -250.165 where: short stacking energy: -107.687 Base-Backbone interact. energy: -0.505 local terms energy: -134.137926 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -388.225491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.225491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.867094 (E_RNA) where: Base-Base interactions energy: -262.484 where: short stacking energy: -119.382 Base-Backbone interact. energy: -0.122 local terms energy: -126.261618 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -34.658 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: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -380.116416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.116416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.221656 (E_RNA) where: Base-Base interactions energy: -251.022 where: short stacking energy: -118.937 Base-Backbone interact. energy: 1.303 local terms energy: -130.502946 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -32.106 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: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -521.643220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.643220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.836111 (E_RNA) where: Base-Base interactions energy: -346.992 where: short stacking energy: -159.841 Base-Backbone interact. energy: 1.590 local terms energy: -176.434376 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -507.653464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.653464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.851969 (E_RNA) where: Base-Base interactions energy: -330.657 where: short stacking energy: -168.460 Base-Backbone interact. energy: 0.044 local terms energy: -177.238124 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -51.350 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: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -495.083059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.083059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.143526 (E_RNA) where: Base-Base interactions energy: -337.869 where: short stacking energy: -150.294 Base-Backbone interact. energy: -1.384 local terms energy: -155.890389 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -45.888 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: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -461.323479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.323479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.417338 (E_RNA) where: Base-Base interactions energy: -290.209 where: short stacking energy: -148.717 Base-Backbone interact. energy: -0.110 local terms energy: -171.098492 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -437.339481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.339481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.967842 (E_RNA) where: Base-Base interactions energy: -279.055 where: short stacking energy: -128.262 Base-Backbone interact. energy: -0.162 local terms energy: -158.751098 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -439.874805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.874805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.125188 (E_RNA) where: Base-Base interactions energy: -280.522 where: short stacking energy: -131.071 Base-Backbone interact. energy: -0.133 local terms energy: -159.470520 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -41.859 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: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -433.619977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.619977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.126391 (E_RNA) where: Base-Base interactions energy: -288.018 where: short stacking energy: -140.886 Base-Backbone interact. energy: 0.693 local terms energy: -146.801697 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -42.210 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: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -388.048232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.048232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.475841 (E_RNA) where: Base-Base interactions energy: -263.793 where: short stacking energy: -119.326 Base-Backbone interact. energy: -0.341 local terms energy: -124.341198 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -366.318845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.318845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.919247 (E_RNA) where: Base-Base interactions energy: -244.170 where: short stacking energy: -102.059 Base-Backbone interact. energy: -0.574 local terms energy: -122.175224 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -22.037 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: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -353.325728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.325728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.757820 (E_RNA) where: Base-Base interactions energy: -226.010 where: short stacking energy: -93.681 Base-Backbone interact. energy: -0.251 local terms energy: -127.496621 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -23.135 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: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -523.990348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.990348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.329094 (E_RNA) where: Base-Base interactions energy: -337.784 where: short stacking energy: -177.311 Base-Backbone interact. energy: -0.095 local terms energy: -186.449963 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -53.218 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: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -503.509651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.509651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.279177 (E_RNA) where: Base-Base interactions energy: -339.859 where: short stacking energy: -160.419 Base-Backbone interact. energy: 0.657 local terms energy: -165.077908 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -44.861 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: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -492.288840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.288840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.524815 (E_RNA) where: Base-Base interactions energy: -346.518 where: short stacking energy: -144.241 Base-Backbone interact. energy: 0.552 local terms energy: -146.558705 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -38.011 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: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -455.802190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.802190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.184397 (E_RNA) where: Base-Base interactions energy: -292.087 where: short stacking energy: -139.385 Base-Backbone interact. energy: -0.065 local terms energy: -164.032395 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -431.605160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.605160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.788960 (E_RNA) where: Base-Base interactions energy: -273.126 where: short stacking energy: -122.777 Base-Backbone interact. energy: -0.121 local terms energy: -158.541787 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -416.507431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.507431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.950880 (E_RNA) where: Base-Base interactions energy: -270.133 where: short stacking energy: -124.447 Base-Backbone interact. energy: -0.858 local terms energy: -145.960382 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -425.335029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.335029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.059544 (E_RNA) where: Base-Base interactions energy: -273.270 where: short stacking energy: -126.439 Base-Backbone interact. energy: -0.289 local terms energy: -152.500439 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -388.078657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.078657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.726454 (E_RNA) where: Base-Base interactions energy: -253.054 where: short stacking energy: -124.804 Base-Backbone interact. energy: -0.362 local terms energy: -135.310424 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -31.805 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: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -357.074393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.074393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.274357 (E_RNA) where: Base-Base interactions energy: -222.119 where: short stacking energy: -99.326 Base-Backbone interact. energy: 0.474 local terms energy: -135.629338 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -359.035973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.035973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.644758 (E_RNA) where: Base-Base interactions energy: -235.900 where: short stacking energy: -99.056 Base-Backbone interact. energy: -0.264 local terms energy: -123.481215 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -24.138 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: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -507.488803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.488803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.746833 (E_RNA) where: Base-Base interactions energy: -333.851 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.003 local terms energy: -173.893455 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -53.886 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -505.884627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.884627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.175417 (E_RNA) where: Base-Base interactions energy: -332.948 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.995 local terms energy: -172.232138 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -44.864 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: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -500.698351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.698351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.028965 (E_RNA) where: Base-Base interactions energy: -321.142 where: short stacking energy: -151.424 Base-Backbone interact. energy: 0.345 local terms energy: -180.232047 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -47.327 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: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -449.253332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.253332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.809562 (E_RNA) where: Base-Base interactions energy: -285.472 where: short stacking energy: -135.540 Base-Backbone interact. energy: -0.176 local terms energy: -164.162374 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -41.517 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: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -416.399034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.399034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.635458 (E_RNA) where: Base-Base interactions energy: -266.255 where: short stacking energy: -122.818 Base-Backbone interact. energy: -0.369 local terms energy: -150.012218 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -461.743927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.743927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.002360 (E_RNA) where: Base-Base interactions energy: -307.285 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.957 local terms energy: -153.760534 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -44.565 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: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -401.606893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.606893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.072303 (E_RNA) where: Base-Base interactions energy: -260.231 where: short stacking energy: -122.916 Base-Backbone interact. energy: -0.584 local terms energy: -141.256850 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -32.511 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: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -348.705181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.705181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.156109 (E_RNA) where: Base-Base interactions energy: -218.111 where: short stacking energy: -89.721 Base-Backbone interact. energy: -0.464 local terms energy: -130.581691 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -392.310311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.310311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.375798 (E_RNA) where: Base-Base interactions energy: -259.861 where: short stacking energy: -122.365 Base-Backbone interact. energy: -0.142 local terms energy: -133.372624 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -36.316 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: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -374.442018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.442018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.701473 (E_RNA) where: Base-Base interactions energy: -238.417 where: short stacking energy: -100.773 Base-Backbone interact. energy: -0.295 local terms energy: -135.989901 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -28.753 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: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -520.589662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.589662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.362415 (E_RNA) where: Base-Base interactions energy: -336.632 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.002 local terms energy: -184.728688 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -521.992051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.992051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.191021 (E_RNA) where: Base-Base interactions energy: -338.491 where: short stacking energy: -162.368 Base-Backbone interact. energy: -0.404 local terms energy: -183.295202 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -47.307 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: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -483.211579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.211579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.442164 (E_RNA) where: Base-Base interactions energy: -309.197 where: short stacking energy: -146.719 Base-Backbone interact. energy: -0.504 local terms energy: -173.740943 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -45.545 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: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -497.662402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.662402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.868970 (E_RNA) where: Base-Base interactions energy: -325.221 where: short stacking energy: -144.270 Base-Backbone interact. energy: 0.243 local terms energy: -172.891113 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -464.144097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.144097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.304099 (E_RNA) where: Base-Base interactions energy: -306.126 where: short stacking energy: -140.783 Base-Backbone interact. energy: -0.148 local terms energy: -158.030776 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -401.199032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.199032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.035181 (E_RNA) where: Base-Base interactions energy: -256.624 where: short stacking energy: -108.975 Base-Backbone interact. energy: -0.485 local terms energy: -144.926526 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -30.940 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: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -391.526732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.526732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.526732 (E_RNA) where: Base-Base interactions energy: -249.994 where: short stacking energy: -114.147 Base-Backbone interact. energy: -0.071 local terms energy: -141.461766 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -37.979 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: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -391.604927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.604927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.019321 (E_RNA) where: Base-Base interactions energy: -241.846 where: short stacking energy: -112.286 Base-Backbone interact. energy: -1.026 local terms energy: -149.147586 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -32.328 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: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -384.749573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.749573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.789247 (E_RNA) where: Base-Base interactions energy: -247.071 where: short stacking energy: -113.228 Base-Backbone interact. energy: -0.436 local terms energy: -137.282326 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -34.333 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: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -368.056157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.056157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.623461 (E_RNA) where: Base-Base interactions energy: -239.762 where: short stacking energy: -116.707 Base-Backbone interact. energy: -0.243 local terms energy: -131.618557 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -26.966 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: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -511.150193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.150193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.322411 (E_RNA) where: Base-Base interactions energy: -332.841 where: short stacking energy: -161.585 Base-Backbone interact. energy: 0.565 local terms energy: -179.046911 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -48.134 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: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -511.945643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.945643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.401023 (E_RNA) where: Base-Base interactions energy: -338.574 where: short stacking energy: -147.982 Base-Backbone interact. energy: -1.557 local terms energy: -172.270178 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -45.489 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: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -463.506942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.506942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.481695 (E_RNA) where: Base-Base interactions energy: -307.543 where: short stacking energy: -137.420 Base-Backbone interact. energy: 0.699 local terms energy: -157.637630 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -475.972320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.972320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.251675 (E_RNA) where: Base-Base interactions energy: -314.001 where: short stacking energy: -135.447 Base-Backbone interact. energy: 0.591 local terms energy: -162.841091 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -45.136 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: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -448.759086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.759086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.086808 (E_RNA) where: Base-Base interactions energy: -289.682 where: short stacking energy: -128.690 Base-Backbone interact. energy: -0.453 local terms energy: -158.952349 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -36.658 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: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -400.754654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.754654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.556567 (E_RNA) where: Base-Base interactions energy: -268.703 where: short stacking energy: -123.465 Base-Backbone interact. energy: 1.470 local terms energy: -134.323505 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -391.307033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.307033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.225040 (E_RNA) where: Base-Base interactions energy: -254.169 where: short stacking energy: -111.246 Base-Backbone interact. energy: -0.451 local terms energy: -137.604824 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -29.195 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: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -404.974484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.974484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.902004 (E_RNA) where: Base-Base interactions energy: -250.466 where: short stacking energy: -119.377 Base-Backbone interact. energy: -0.263 local terms energy: -155.172606 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -36.398 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: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -386.179887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.179887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.507828 (E_RNA) where: Base-Base interactions energy: -247.085 where: short stacking energy: -110.666 Base-Backbone interact. energy: -0.138 local terms energy: -139.284796 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -379.226351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.226351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.803908 (E_RNA) where: Base-Base interactions energy: -249.436 where: short stacking energy: -113.203 Base-Backbone interact. energy: -0.201 local terms energy: -130.166964 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -524.728134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.728134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.183329 (E_RNA) where: Base-Base interactions energy: -348.591 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.349 local terms energy: -176.243733 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -500.439674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.439674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.562006 (E_RNA) where: Base-Base interactions energy: -326.683 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.205 local terms energy: -173.673460 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -43.944 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: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -507.935673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.935673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.159198 (E_RNA) where: Base-Base interactions energy: -344.044 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.357 local terms energy: -163.757908 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -437.200410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.200410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.899257 (E_RNA) where: Base-Base interactions energy: -280.154 where: short stacking energy: -125.763 Base-Backbone interact. energy: 0.006 local terms energy: -157.751232 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -35.164 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: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -437.993673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.993673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.214422 (E_RNA) where: Base-Base interactions energy: -282.813 where: short stacking energy: -134.254 Base-Backbone interact. energy: -0.149 local terms energy: -155.253303 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -406.870995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.870995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.333013 (E_RNA) where: Base-Base interactions energy: -265.279 where: short stacking energy: -120.358 Base-Backbone interact. energy: -0.145 local terms energy: -141.908180 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -420.856103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.856103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.455347 (E_RNA) where: Base-Base interactions energy: -281.152 where: short stacking energy: -128.730 Base-Backbone interact. energy: -0.020 local terms energy: -140.282983 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -391.492819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.492819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.023358 (E_RNA) where: Base-Base interactions energy: -256.085 where: short stacking energy: -111.156 Base-Backbone interact. energy: -0.028 local terms energy: -135.910183 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -30.959 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: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -393.382089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.382089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.961249 (E_RNA) where: Base-Base interactions energy: -261.578 where: short stacking energy: -113.733 Base-Backbone interact. energy: 1.064 local terms energy: -133.446732 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -31.177 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: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -373.350859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.350859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.268479 (E_RNA) where: Base-Base interactions energy: -255.804 where: short stacking energy: -113.658 Base-Backbone interact. energy: -0.346 local terms energy: -118.118461 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -32.748 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: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -526.606799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.606799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.621703 (E_RNA) where: Base-Base interactions energy: -342.290 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.673 local terms energy: -183.659340 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -525.089946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.089946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.225250 (E_RNA) where: Base-Base interactions energy: -339.354 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.369 local terms energy: -185.502728 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -50.450 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: 243 Temperature: 1.000000 Total energy: -489.487690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.487690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.763857 (E_RNA) where: Base-Base interactions energy: -303.477 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.531 local terms energy: -185.754942 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -55.839 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: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -478.904578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.904578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.221284 (E_RNA) where: Base-Base interactions energy: -304.900 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.015 local terms energy: -174.306277 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -462.636229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.636229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.520375 (E_RNA) where: Base-Base interactions energy: -294.454 where: short stacking energy: -148.198 Base-Backbone interact. energy: -0.147 local terms energy: -168.919317 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -44.839 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: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -429.961468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.961468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.296387 (E_RNA) where: Base-Base interactions energy: -273.340 where: short stacking energy: -133.407 Base-Backbone interact. energy: -1.245 local terms energy: -155.710634 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -419.963672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.963672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.495476 (E_RNA) where: Base-Base interactions energy: -266.627 where: short stacking energy: -119.077 Base-Backbone interact. energy: 0.601 local terms energy: -154.470194 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -398.682491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.682491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.093164 (E_RNA) where: Base-Base interactions energy: -252.869 where: short stacking energy: -116.024 Base-Backbone interact. energy: -0.772 local terms energy: -145.452595 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -376.281646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.281646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.385215 (E_RNA) where: Base-Base interactions energy: -241.009 where: short stacking energy: -113.455 Base-Backbone interact. energy: -0.610 local terms energy: -134.765864 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -27.999 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: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -378.175128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.175128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.764763 (E_RNA) where: Base-Base interactions energy: -244.398 where: short stacking energy: -105.005 Base-Backbone interact. energy: -0.061 local terms energy: -134.305032 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -30.464 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: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -525.093628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.093628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.093628 (E_RNA) where: Base-Base interactions energy: -345.165 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.675 local terms energy: -179.253131 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -47.231 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: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -511.686318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.686318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.111542 (E_RNA) where: Base-Base interactions energy: -348.179 where: short stacking energy: -147.225 Base-Backbone interact. energy: 0.924 local terms energy: -164.856868 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -46.863 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: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -470.466844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.466844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.770425 (E_RNA) where: Base-Base interactions energy: -304.827 where: short stacking energy: -148.795 Base-Backbone interact. energy: -0.010 local terms energy: -165.933307 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -53.046 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: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -442.539177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.539177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.727847 (E_RNA) where: Base-Base interactions energy: -282.331 where: short stacking energy: -131.640 Base-Backbone interact. energy: -0.603 local terms energy: -159.794143 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -39.249 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: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -431.390195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.390195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.707932 (E_RNA) where: Base-Base interactions energy: -278.929 where: short stacking energy: -140.653 Base-Backbone interact. energy: 1.231 local terms energy: -154.010238 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -37.969 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: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -410.266897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.266897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.760853 (E_RNA) where: Base-Base interactions energy: -276.835 where: short stacking energy: -127.143 Base-Backbone interact. energy: -0.555 local terms energy: -133.370564 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -417.197834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.197834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.634582 (E_RNA) where: Base-Base interactions energy: -265.661 where: short stacking energy: -121.709 Base-Backbone interact. energy: -0.063 local terms energy: -151.911462 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -403.440419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.440419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.648600 (E_RNA) where: Base-Base interactions energy: -269.945 where: short stacking energy: -129.780 Base-Backbone interact. energy: -0.173 local terms energy: -133.530354 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -37.997 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: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -390.812256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.812256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.930415 (E_RNA) where: Base-Base interactions energy: -256.888 where: short stacking energy: -109.147 Base-Backbone interact. energy: -0.634 local terms energy: -134.408558 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -29.122 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: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -358.538895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.538895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.813716 (E_RNA) where: Base-Base interactions energy: -237.310 where: short stacking energy: -106.101 Base-Backbone interact. energy: -0.539 local terms energy: -120.964806 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -518.334345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.334345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.686494 (E_RNA) where: Base-Base interactions energy: -348.300 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.059 local terms energy: -170.327339 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -45.546 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: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -503.491178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.491178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.789345 (E_RNA) where: Base-Base interactions energy: -325.577 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.113 local terms energy: -178.099734 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -472.303181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.303181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.666497 (E_RNA) where: Base-Base interactions energy: -295.080 where: short stacking energy: -155.774 Base-Backbone interact. energy: -0.098 local terms energy: -177.488273 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -451.429011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.429011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.860198 (E_RNA) where: Base-Base interactions energy: -284.987 where: short stacking energy: -135.835 Base-Backbone interact. energy: -0.258 local terms energy: -166.615074 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -43.050 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: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -422.544646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.544646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.155392 (E_RNA) where: Base-Base interactions energy: -273.301 where: short stacking energy: -130.318 Base-Backbone interact. energy: -0.301 local terms energy: -149.552690 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -33.791 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: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -425.015303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.015303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.330007 (E_RNA) where: Base-Base interactions energy: -268.054 where: short stacking energy: -125.790 Base-Backbone interact. energy: -0.250 local terms energy: -157.025743 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -40.240 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: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -394.970017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.970017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.179044 (E_RNA) where: Base-Base interactions energy: -252.143 where: short stacking energy: -108.617 Base-Backbone interact. energy: -0.451 local terms energy: -143.585160 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -31.017 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: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -389.803183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.803183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.123484 (E_RNA) where: Base-Base interactions energy: -256.879 where: short stacking energy: -118.063 Base-Backbone interact. energy: -0.576 local terms energy: -132.668707 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -33.726 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: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -383.432993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.432993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.230228 (E_RNA) where: Base-Base interactions energy: -242.130 where: short stacking energy: -114.869 Base-Backbone interact. energy: -0.122 local terms energy: -141.978492 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -348.976938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.976938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.129941 (E_RNA) where: Base-Base interactions energy: -230.061 where: short stacking energy: -100.041 Base-Backbone interact. energy: -0.485 local terms energy: -118.583864 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -19.510 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: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -514.121221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.121221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.529353 (E_RNA) where: Base-Base interactions energy: -340.468 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.250 local terms energy: -173.811742 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -51.744 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: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -512.469650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.469650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.542651 (E_RNA) where: Base-Base interactions energy: -341.711 where: short stacking energy: -153.121 Base-Backbone interact. energy: 0.334 local terms energy: -171.164702 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -465.158115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.158115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.305115 (E_RNA) where: Base-Base interactions energy: -301.929 where: short stacking energy: -141.340 Base-Backbone interact. energy: -0.184 local terms energy: -163.191616 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -447.872913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.872913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.366568 (E_RNA) where: Base-Base interactions energy: -301.730 where: short stacking energy: -144.203 Base-Backbone interact. energy: -0.193 local terms energy: -146.443964 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -439.943134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.943134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.596172 (E_RNA) where: Base-Base interactions energy: -288.609 where: short stacking energy: -142.943 Base-Backbone interact. energy: 0.299 local terms energy: -152.286541 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -419.025563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.025563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.591285 (E_RNA) where: Base-Base interactions energy: -270.505 where: short stacking energy: -131.460 Base-Backbone interact. energy: -0.273 local terms energy: -148.812654 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -39.301 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: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -425.539459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.539459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.161463 (E_RNA) where: Base-Base interactions energy: -264.084 where: short stacking energy: -116.672 Base-Backbone interact. energy: -0.276 local terms energy: -161.801157 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -389.838143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.838143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.409371 (E_RNA) where: Base-Base interactions energy: -243.558 where: short stacking energy: -108.352 Base-Backbone interact. energy: 1.935 local terms energy: -148.785991 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -33.549 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: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -379.830342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.830342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.373105 (E_RNA) where: Base-Base interactions energy: -243.643 where: short stacking energy: -104.625 Base-Backbone interact. energy: -0.252 local terms energy: -136.477225 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -29.460 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: 246 Temperature: 1.350000 Total energy: -348.751499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.751499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.585668 (E_RNA) where: Base-Base interactions energy: -225.313 where: short stacking energy: -104.535 Base-Backbone interact. energy: -0.407 local terms energy: -123.865621 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -516.556186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.556186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.779569 (E_RNA) where: Base-Base interactions energy: -329.575 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.063 local terms energy: -187.141608 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -48.762 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: 247 Temperature: 0.950000 Total energy: -512.937701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.937701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.491858 (E_RNA) where: Base-Base interactions energy: -345.823 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.191 local terms energy: -167.477617 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -43.391 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: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -465.730809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.730809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.204360 (E_RNA) where: Base-Base interactions energy: -297.964 where: short stacking energy: -139.760 Base-Backbone interact. energy: 1.267 local terms energy: -169.507379 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -45.359 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: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -450.883545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.883545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.355890 (E_RNA) where: Base-Base interactions energy: -290.200 where: short stacking energy: -149.211 Base-Backbone interact. energy: 1.547 local terms energy: -162.702130 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -450.855797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.855797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.076876 (E_RNA) where: Base-Base interactions energy: -291.757 where: short stacking energy: -147.556 Base-Backbone interact. energy: 1.975 local terms energy: -161.295063 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -429.541566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.541566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.670265 (E_RNA) where: Base-Base interactions energy: -281.359 where: short stacking energy: -140.076 Base-Backbone interact. energy: -0.490 local terms energy: -147.821828 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -34.697 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: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -401.462275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.462275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.568937 (E_RNA) where: Base-Base interactions energy: -260.287 where: short stacking energy: -114.864 Base-Backbone interact. energy: -0.122 local terms energy: -141.159088 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -385.849524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.849524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.663347 (E_RNA) where: Base-Base interactions energy: -247.964 where: short stacking energy: -112.825 Base-Backbone interact. energy: -0.835 local terms energy: -137.864909 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -28.595 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: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -392.006687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.006687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.560553 (E_RNA) where: Base-Base interactions energy: -255.735 where: short stacking energy: -115.846 Base-Backbone interact. energy: -0.078 local terms energy: -136.747727 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -32.524 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: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -354.793663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.793663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.242759 (E_RNA) where: Base-Base interactions energy: -233.543 where: short stacking energy: -99.643 Base-Backbone interact. energy: -0.296 local terms energy: -121.404211 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -535.786428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.786428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.865516 (E_RNA) where: Base-Base interactions energy: -358.222 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.325 local terms energy: -177.317802 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -47.459 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: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -511.608016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.608016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.743218 (E_RNA) where: Base-Base interactions energy: -333.518 where: short stacking energy: -152.929 Base-Backbone interact. energy: -0.228 local terms energy: -177.997904 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -44.673 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: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -455.077607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.077607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.767958 (E_RNA) where: Base-Base interactions energy: -287.052 where: short stacking energy: -129.139 Base-Backbone interact. energy: -0.448 local terms energy: -168.268794 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -37.275 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: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -444.081684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.081684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.340252 (E_RNA) where: Base-Base interactions energy: -284.726 where: short stacking energy: -131.752 Base-Backbone interact. energy: -0.213 local terms energy: -159.400525 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -38.169 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: 248 Temperature: 1.100000 Total energy: -439.313588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.313588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.993026 (E_RNA) where: Base-Base interactions energy: -277.573 where: short stacking energy: -130.863 Base-Backbone interact. energy: -0.016 local terms energy: -162.403921 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -420.093469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.093469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.056944 (E_RNA) where: Base-Base interactions energy: -267.948 where: short stacking energy: -131.249 Base-Backbone interact. energy: -0.594 local terms energy: -152.514670 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -41.133 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: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -410.279015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.279015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.584257 (E_RNA) where: Base-Base interactions energy: -261.814 where: short stacking energy: -121.754 Base-Backbone interact. energy: 0.146 local terms energy: -148.915809 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -393.833165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.833165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.922363 (E_RNA) where: Base-Base interactions energy: -250.977 where: short stacking energy: -114.575 Base-Backbone interact. energy: -0.492 local terms energy: -142.453949 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -377.417166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.417166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.358931 (E_RNA) where: Base-Base interactions energy: -239.032 where: short stacking energy: -110.877 Base-Backbone interact. energy: 0.209 local terms energy: -139.535650 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -322.187681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.187681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.036115 (E_RNA) where: Base-Base interactions energy: -197.433 where: short stacking energy: -84.258 Base-Backbone interact. energy: 2.760 local terms energy: -129.363838 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -14.591 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -516.899951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.899951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.979521 (E_RNA) where: Base-Base interactions energy: -340.389 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.297 local terms energy: -176.293294 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -512.722714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.722714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.084620 (E_RNA) where: Base-Base interactions energy: -344.909 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.379 local terms energy: -167.796538 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -43.564 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: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -467.552830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.552830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.900378 (E_RNA) where: Base-Base interactions energy: -309.959 where: short stacking energy: -149.270 Base-Backbone interact. energy: -0.042 local terms energy: -157.899221 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -45.963 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: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -449.602269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.602269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.169897 (E_RNA) where: Base-Base interactions energy: -298.464 where: short stacking energy: -137.628 Base-Backbone interact. energy: -0.280 local terms energy: -151.425781 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -451.089488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.089488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.143084 (E_RNA) where: Base-Base interactions energy: -276.123 where: short stacking energy: -143.440 Base-Backbone interact. energy: -0.363 local terms energy: -175.657062 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -47.196 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: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -443.858545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.858545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.035209 (E_RNA) where: Base-Base interactions energy: -280.462 where: short stacking energy: -134.275 Base-Backbone interact. energy: -0.662 local terms energy: -162.911702 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -401.957176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.957176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.137893 (E_RNA) where: Base-Base interactions energy: -257.149 where: short stacking energy: -111.555 Base-Backbone interact. energy: -0.029 local terms energy: -144.959922 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -396.656585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.656585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.178346 (E_RNA) where: Base-Base interactions energy: -268.879 where: short stacking energy: -129.767 Base-Backbone interact. energy: -0.099 local terms energy: -128.200236 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -374.980827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.980827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.898700 (E_RNA) where: Base-Base interactions energy: -249.182 where: short stacking energy: -101.827 Base-Backbone interact. energy: -0.463 local terms energy: -126.253615 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -358.168043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.168043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.452353 (E_RNA) where: Base-Base interactions energy: -237.592 where: short stacking energy: -97.027 Base-Backbone interact. energy: 1.604 local terms energy: -123.463896 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -531.707393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.707393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.071416 (E_RNA) where: Base-Base interactions energy: -352.063 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.143 local terms energy: -179.865006 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -53.358 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: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -501.693710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.693710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.022915 (E_RNA) where: Base-Base interactions energy: -335.804 where: short stacking energy: -145.476 Base-Backbone interact. energy: -0.246 local terms energy: -165.972605 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -43.035 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: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -467.727242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.727242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.443949 (E_RNA) where: Base-Base interactions energy: -304.955 where: short stacking energy: -143.313 Base-Backbone interact. energy: -0.027 local terms energy: -163.462208 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -49.235 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: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -472.464274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.464274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.534934 (E_RNA) where: Base-Base interactions energy: -308.028 where: short stacking energy: -144.402 Base-Backbone interact. energy: -0.114 local terms energy: -164.392702 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -442.962243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.962243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.429037 (E_RNA) where: Base-Base interactions energy: -286.023 where: short stacking energy: -130.196 Base-Backbone interact. energy: 0.014 local terms energy: -157.419498 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -37.701 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -437.878785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.878785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.014893 (E_RNA) where: Base-Base interactions energy: -285.249 where: short stacking energy: -133.163 Base-Backbone interact. energy: -0.441 local terms energy: -152.325214 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -411.937210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.937210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.045723 (E_RNA) where: Base-Base interactions energy: -263.793 where: short stacking energy: -122.079 Base-Backbone interact. energy: -0.025 local terms energy: -149.227257 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -406.579728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.579728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.579895 (E_RNA) where: Base-Base interactions energy: -257.101 where: short stacking energy: -124.843 Base-Backbone interact. energy: -0.151 local terms energy: -150.327188 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -34.946 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: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -350.299685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.299685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.923776 (E_RNA) where: Base-Base interactions energy: -225.151 where: short stacking energy: -92.456 Base-Backbone interact. energy: 2.652 local terms energy: -128.425193 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -353.698448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.698448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.540606 (E_RNA) where: Base-Base interactions energy: -230.165 where: short stacking energy: -105.205 Base-Backbone interact. energy: -0.252 local terms energy: -124.123771 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -30.054 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: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -529.353681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.353681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.649348 (E_RNA) where: Base-Base interactions energy: -357.916 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.329 local terms energy: -171.404726 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -506.844906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.844906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.179247 (E_RNA) where: Base-Base interactions energy: -342.505 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.421 local terms energy: -164.253241 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -50.457 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: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -464.256316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.256316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.395783 (E_RNA) where: Base-Base interactions energy: -298.321 where: short stacking energy: -140.199 Base-Backbone interact. energy: -0.060 local terms energy: -166.014244 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -449.378284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.378284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.752709 (E_RNA) where: Base-Base interactions energy: -299.407 where: short stacking energy: -133.246 Base-Backbone interact. energy: -0.604 local terms energy: -149.742328 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -33.939 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: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -449.527259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.527259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.893281 (E_RNA) where: Base-Base interactions energy: -282.668 where: short stacking energy: -138.132 Base-Backbone interact. energy: -0.033 local terms energy: -167.192862 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -424.386348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.386348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.815089 (E_RNA) where: Base-Base interactions energy: -268.559 where: short stacking energy: -127.671 Base-Backbone interact. energy: -0.177 local terms energy: -156.079695 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -429.091253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.091253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.052884 (E_RNA) where: Base-Base interactions energy: -282.806 where: short stacking energy: -140.744 Base-Backbone interact. energy: -0.285 local terms energy: -146.961876 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -38.812 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: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -394.874134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.874134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.305304 (E_RNA) where: Base-Base interactions energy: -260.402 where: short stacking energy: -115.325 Base-Backbone interact. energy: -0.215 local terms energy: -134.687824 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -33.267 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: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -370.203697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.203697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.460749 (E_RNA) where: Base-Base interactions energy: -243.297 where: short stacking energy: -98.660 Base-Backbone interact. energy: -0.814 local terms energy: -126.350082 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -17.229 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: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -355.168901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.168901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.723009 (E_RNA) where: Base-Base interactions energy: -236.456 where: short stacking energy: -99.747 Base-Backbone interact. energy: -0.075 local terms energy: -119.191903 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -26.702 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: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -520.014686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.014686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.312638 (E_RNA) where: Base-Base interactions energy: -341.831 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.425 local terms energy: -178.056760 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -492.340056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.340056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.732013 (E_RNA) where: Base-Base interactions energy: -323.931 where: short stacking energy: -138.214 Base-Backbone interact. energy: -0.124 local terms energy: -168.676904 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -477.020280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.020280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.344678 (E_RNA) where: Base-Base interactions energy: -306.723 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.025 local terms energy: -170.596901 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -46.482 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: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -459.459474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.459474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.650738 (E_RNA) where: Base-Base interactions energy: -296.755 where: short stacking energy: -140.327 Base-Backbone interact. energy: -0.814 local terms energy: -162.081465 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -436.972818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.972818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.797552 (E_RNA) where: Base-Base interactions energy: -282.436 where: short stacking energy: -149.477 Base-Backbone interact. energy: -0.401 local terms energy: -154.960854 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -452.660191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.660191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.881915 (E_RNA) where: Base-Base interactions energy: -301.286 where: short stacking energy: -137.984 Base-Backbone interact. energy: 0.169 local terms energy: -151.764664 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -415.996607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.996607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.383335 (E_RNA) where: Base-Base interactions energy: -266.810 where: short stacking energy: -128.690 Base-Backbone interact. energy: -0.224 local terms energy: -149.349513 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -37.273 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: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -394.585467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.585467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.773925 (E_RNA) where: Base-Base interactions energy: -250.063 where: short stacking energy: -111.228 Base-Backbone interact. energy: -0.468 local terms energy: -145.242627 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -33.399 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: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -350.858547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.858547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.553445 (E_RNA) where: Base-Base interactions energy: -227.128 where: short stacking energy: -87.668 Base-Backbone interact. energy: -0.884 local terms energy: -123.541478 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -18.491 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -353.729749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.729749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.889102 (E_RNA) where: Base-Base interactions energy: -227.873 where: short stacking energy: -97.066 Base-Backbone interact. energy: -0.384 local terms energy: -125.632578 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -25.069 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: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -519.440438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.440438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.432336 (E_RNA) where: Base-Base interactions energy: -346.523 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.249 local terms energy: -173.659538 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -44.996 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: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -496.904663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.904663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.835534 (E_RNA) where: Base-Base interactions energy: -314.387 where: short stacking energy: -157.183 Base-Backbone interact. energy: -1.144 local terms energy: -182.304808 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -484.953373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.953373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.973376 (E_RNA) where: Base-Base interactions energy: -319.596 where: short stacking energy: -145.102 Base-Backbone interact. energy: 0.218 local terms energy: -165.595265 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -447.039778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.039778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.526996 (E_RNA) where: Base-Base interactions energy: -290.982 where: short stacking energy: -137.502 Base-Backbone interact. energy: -0.164 local terms energy: -156.380850 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -43.580 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: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -436.702740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.702740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.110839 (E_RNA) where: Base-Base interactions energy: -281.370 where: short stacking energy: -129.824 Base-Backbone interact. energy: 0.026 local terms energy: -155.766405 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -446.947271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.947271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.628385 (E_RNA) where: Base-Base interactions energy: -282.714 where: short stacking energy: -140.663 Base-Backbone interact. energy: 0.068 local terms energy: -164.982404 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -45.162 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: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -427.059069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.059069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.059069 (E_RNA) where: Base-Base interactions energy: -273.060 where: short stacking energy: -119.557 Base-Backbone interact. energy: -0.593 local terms energy: -153.406120 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -33.231 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: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -394.812638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.812638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.036385 (E_RNA) where: Base-Base interactions energy: -249.398 where: short stacking energy: -108.298 Base-Backbone interact. energy: -0.163 local terms energy: -145.475907 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -358.867854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.867854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.556566 (E_RNA) where: Base-Base interactions energy: -235.627 where: short stacking energy: -106.361 Base-Backbone interact. energy: -0.366 local terms energy: -123.563545 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -27.756 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: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -339.811971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.811971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.044818 (E_RNA) where: Base-Base interactions energy: -220.553 where: short stacking energy: -94.956 Base-Backbone interact. energy: -0.396 local terms energy: -119.095607 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -22.273 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: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -509.721535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.721535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.462541 (E_RNA) where: Base-Base interactions energy: -333.932 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.606 local terms energy: -175.924596 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -504.185477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.185477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.548855 (E_RNA) where: Base-Base interactions energy: -333.408 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.591 local terms energy: -170.550496 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -41.785 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: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -480.627556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.627556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.758063 (E_RNA) where: Base-Base interactions energy: -322.727 where: short stacking energy: -147.910 Base-Backbone interact. energy: -0.785 local terms energy: -157.245242 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -471.937426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.937426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.237206 (E_RNA) where: Base-Base interactions energy: -308.988 where: short stacking energy: -142.214 Base-Backbone interact. energy: 0.689 local terms energy: -163.938177 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -41.946 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: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -448.920099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.920099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.667341 (E_RNA) where: Base-Base interactions energy: -293.643 where: short stacking energy: -143.707 Base-Backbone interact. energy: -1.067 local terms energy: -154.957363 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -433.284829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.284829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.539838 (E_RNA) where: Base-Base interactions energy: -289.788 where: short stacking energy: -140.938 Base-Backbone interact. energy: -0.296 local terms energy: -143.455847 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -381.633381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.633381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.698693 (E_RNA) where: Base-Base interactions energy: -249.780 where: short stacking energy: -105.458 Base-Backbone interact. energy: -1.894 local terms energy: -131.024754 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -24.988 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: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -383.897357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.897357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.269131 (E_RNA) where: Base-Base interactions energy: -242.476 where: short stacking energy: -108.627 Base-Backbone interact. energy: 0.095 local terms energy: -141.888327 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -374.884484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.884484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.389108 (E_RNA) where: Base-Base interactions energy: -258.256 where: short stacking energy: -120.951 Base-Backbone interact. energy: 0.504 local terms energy: -117.636942 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -332.764911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.764911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.282024 (E_RNA) where: Base-Base interactions energy: -212.489 where: short stacking energy: -78.566 Base-Backbone interact. energy: -0.479 local terms energy: -120.314107 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -15.749 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: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -528.847874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.847874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.005105 (E_RNA) where: Base-Base interactions energy: -341.473 where: short stacking energy: -171.929 Base-Backbone interact. energy: 0.096 local terms energy: -187.628122 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -509.440705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.440705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.974385 (E_RNA) where: Base-Base interactions energy: -339.557 where: short stacking energy: -145.439 Base-Backbone interact. energy: -0.362 local terms energy: -170.055717 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -491.648622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.648622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.126722 (E_RNA) where: Base-Base interactions energy: -321.681 where: short stacking energy: -148.208 Base-Backbone interact. energy: 0.363 local terms energy: -170.809569 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -457.550137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.550137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.758045 (E_RNA) where: Base-Base interactions energy: -303.082 where: short stacking energy: -143.448 Base-Backbone interact. energy: -0.141 local terms energy: -154.534682 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -40.420 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: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -421.554096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.554096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.785559 (E_RNA) where: Base-Base interactions energy: -273.731 where: short stacking energy: -122.927 Base-Backbone interact. energy: -0.285 local terms energy: -147.769240 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -436.265197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.265197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.791365 (E_RNA) where: Base-Base interactions energy: -285.436 where: short stacking energy: -131.009 Base-Backbone interact. energy: -0.206 local terms energy: -151.148896 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -39.308 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: 255 Temperature: 1.200000 Total energy: -403.989571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.989571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.157016 (E_RNA) where: Base-Base interactions energy: -254.748 where: short stacking energy: -115.816 Base-Backbone interact. energy: -0.135 local terms energy: -149.273977 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -380.104663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.104663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.438327 (E_RNA) where: Base-Base interactions energy: -234.383 where: short stacking energy: -107.613 Base-Backbone interact. energy: -0.624 local terms energy: -145.431094 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -27.893 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -375.519388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.519388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.241975 (E_RNA) where: Base-Base interactions energy: -230.336 where: short stacking energy: -100.508 Base-Backbone interact. energy: -1.810 local terms energy: -144.095845 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -324.698118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.698118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.646931 (E_RNA) where: Base-Base interactions energy: -207.976 where: short stacking energy: -96.585 Base-Backbone interact. energy: -0.407 local terms energy: -121.263440 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -21.243 Dist. restrs. and SS energy: 4.949 (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: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -507.689758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.689758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.372142 (E_RNA) where: Base-Base interactions energy: -334.694 where: short stacking energy: -158.143 Base-Backbone interact. energy: -0.141 local terms energy: -173.536358 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -45.604 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: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -506.433262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.433262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.693177 (E_RNA) where: Base-Base interactions energy: -333.228 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.365 local terms energy: -173.099489 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -491.096405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.096405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.461457 (E_RNA) where: Base-Base interactions energy: -319.285 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.113 local terms energy: -172.063815 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -48.117 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: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -474.026452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.026452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.569180 (E_RNA) where: Base-Base interactions energy: -318.199 where: short stacking energy: -139.118 Base-Backbone interact. energy: -1.217 local terms energy: -155.153421 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -41.409 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: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -456.368385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.368385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.912174 (E_RNA) where: Base-Base interactions energy: -306.485 where: short stacking energy: -147.882 Base-Backbone interact. energy: -0.118 local terms energy: -150.309552 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -450.177257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.177257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.606710 (E_RNA) where: Base-Base interactions energy: -302.286 where: short stacking energy: -145.177 Base-Backbone interact. energy: 2.459 local terms energy: -150.779048 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -418.619163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.619163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.742191 (E_RNA) where: Base-Base interactions energy: -262.600 where: short stacking energy: -126.677 Base-Backbone interact. energy: -0.359 local terms energy: -155.783827 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -412.839510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.839510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.584141 (E_RNA) where: Base-Base interactions energy: -273.771 where: short stacking energy: -130.584 Base-Backbone interact. energy: -0.044 local terms energy: -139.768713 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -38.014 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: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -388.314125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.314125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.692207 (E_RNA) where: Base-Base interactions energy: -241.743 where: short stacking energy: -115.951 Base-Backbone interact. energy: -0.235 local terms energy: -146.713666 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -34.867 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: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -348.721635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.721635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.659872 (E_RNA) where: Base-Base interactions energy: -228.392 where: short stacking energy: -92.848 Base-Backbone interact. energy: -0.173 local terms energy: -122.094924 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -526.510221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.510221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.515798 (E_RNA) where: Base-Base interactions energy: -350.071 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.041 local terms energy: -177.403305 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -44.820 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: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -494.552565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.552565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.786774 (E_RNA) where: Base-Base interactions energy: -321.047 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.157 local terms energy: -173.582813 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -502.747947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.747947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.160224 (E_RNA) where: Base-Base interactions energy: -334.860 where: short stacking energy: -150.993 Base-Backbone interact. energy: -0.435 local terms energy: -167.865259 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -471.169892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.169892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.451063 (E_RNA) where: Base-Base interactions energy: -307.046 where: short stacking energy: -145.062 Base-Backbone interact. energy: -0.538 local terms energy: -163.867224 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -441.921247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.921247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.528260 (E_RNA) where: Base-Base interactions energy: -281.362 where: short stacking energy: -134.082 Base-Backbone interact. energy: -0.151 local terms energy: -161.015119 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -36.170 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: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -444.276117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.276117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.490226 (E_RNA) where: Base-Base interactions energy: -292.355 where: short stacking energy: -132.098 Base-Backbone interact. energy: -0.011 local terms energy: -152.124635 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -411.742624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.742624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.198937 (E_RNA) where: Base-Base interactions energy: -271.583 where: short stacking energy: -130.667 Base-Backbone interact. energy: -0.061 local terms energy: -140.554537 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -38.935 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: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -402.042255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.042255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.794475 (E_RNA) where: Base-Base interactions energy: -251.648 where: short stacking energy: -101.616 Base-Backbone interact. energy: -0.174 local terms energy: -150.972717 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -375.901206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.901206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.797822 (E_RNA) where: Base-Base interactions energy: -237.464 where: short stacking energy: -104.590 Base-Backbone interact. energy: 0.061 local terms energy: -139.395072 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -343.024674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.024674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.551436 (E_RNA) where: Base-Base interactions energy: -218.403 where: short stacking energy: -95.941 Base-Backbone interact. energy: -0.320 local terms energy: -127.828304 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -514.925056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.925056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.103147 (E_RNA) where: Base-Base interactions energy: -330.981 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.482 local terms energy: -183.639509 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -50.072 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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -514.392139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.392139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.382378 (E_RNA) where: Base-Base interactions energy: -341.314 where: short stacking energy: -164.454 Base-Backbone interact. energy: 0.460 local terms energy: -174.528645 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -54.298 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: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -488.890284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.890284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.162041 (E_RNA) where: Base-Base interactions energy: -321.924 where: short stacking energy: -148.149 Base-Backbone interact. energy: -0.330 local terms energy: -167.908471 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -42.710 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: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -502.365274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.365274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.669952 (E_RNA) where: Base-Base interactions energy: -330.881 where: short stacking energy: -151.954 Base-Backbone interact. energy: -0.238 local terms energy: -171.551071 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -51.040 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: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -452.500230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.500230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.761086 (E_RNA) where: Base-Base interactions energy: -292.756 where: short stacking energy: -146.680 Base-Backbone interact. energy: 0.898 local terms energy: -160.903898 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -48.449 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: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -431.064099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.064099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.344121 (E_RNA) where: Base-Base interactions energy: -279.407 where: short stacking energy: -136.786 Base-Backbone interact. energy: -0.220 local terms energy: -152.716832 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -423.321181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.321181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.540243 (E_RNA) where: Base-Base interactions energy: -281.644 where: short stacking energy: -127.055 Base-Backbone interact. energy: 3.075 local terms energy: -144.971021 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -387.552189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.552189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.911888 (E_RNA) where: Base-Base interactions energy: -248.619 where: short stacking energy: -100.626 Base-Backbone interact. energy: -1.114 local terms energy: -138.178923 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -390.815243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.815243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.331065 (E_RNA) where: Base-Base interactions energy: -253.149 where: short stacking energy: -122.098 Base-Backbone interact. energy: -0.059 local terms energy: -138.123838 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -334.052353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.052353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.649709 (E_RNA) where: Base-Base interactions energy: -212.636 where: short stacking energy: -94.304 Base-Backbone interact. energy: 0.024 local terms energy: -122.037024 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -25.807 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: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -512.487415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.487415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.913302 (E_RNA) where: Base-Base interactions energy: -333.213 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.312 local terms energy: -179.389020 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -48.888 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: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -502.018242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.018242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.671434 (E_RNA) where: Base-Base interactions energy: -330.366 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.017 local terms energy: -172.288945 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -45.769 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: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -495.925585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.925585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.958164 (E_RNA) where: Base-Base interactions energy: -335.272 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.074 local terms energy: -160.611364 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -497.774307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.774307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.267548 (E_RNA) where: Base-Base interactions energy: -325.437 where: short stacking energy: -144.879 Base-Backbone interact. energy: -0.254 local terms energy: -172.576870 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -46.485 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -448.322005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.322005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.822107 (E_RNA) where: Base-Base interactions energy: -281.099 where: short stacking energy: -131.777 Base-Backbone interact. energy: 0.453 local terms energy: -168.176695 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -420.479358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.479358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.986875 (E_RNA) where: Base-Base interactions energy: -276.721 where: short stacking energy: -138.856 Base-Backbone interact. energy: -0.258 local terms energy: -145.008378 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -41.872 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: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -405.684090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.684090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.018615 (E_RNA) where: Base-Base interactions energy: -263.754 where: short stacking energy: -122.142 Base-Backbone interact. energy: -0.298 local terms energy: -141.966239 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -404.440405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.440405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.777856 (E_RNA) where: Base-Base interactions energy: -257.841 where: short stacking energy: -112.960 Base-Backbone interact. energy: -0.091 local terms energy: -146.845818 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -396.325272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.325272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.606241 (E_RNA) where: Base-Base interactions energy: -258.156 where: short stacking energy: -118.162 Base-Backbone interact. energy: -0.371 local terms energy: -139.079655 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -35.278 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: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -339.200130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.200130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.186314 (E_RNA) where: Base-Base interactions energy: -209.187 where: short stacking energy: -91.122 Base-Backbone interact. energy: -1.432 local terms energy: -129.567289 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -521.414157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.414157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.820603 (E_RNA) where: Base-Base interactions energy: -337.000 where: short stacking energy: -177.977 Base-Backbone interact. energy: -0.030 local terms energy: -184.790243 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -52.797 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -499.239969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.239969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.473325 (E_RNA) where: Base-Base interactions energy: -327.354 where: short stacking energy: -140.799 Base-Backbone interact. energy: -0.139 local terms energy: -171.980667 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -500.836151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.836151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.115290 (E_RNA) where: Base-Base interactions energy: -328.153 where: short stacking energy: -147.981 Base-Backbone interact. energy: -0.737 local terms energy: -172.224984 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -47.713 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: 260 Temperature: 1.050000 Total energy: -492.851026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.851026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.059239 (E_RNA) where: Base-Base interactions energy: -323.809 where: short stacking energy: -158.552 Base-Backbone interact. energy: 0.263 local terms energy: -169.512884 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -52.667 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: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -454.037879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.037879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.969536 (E_RNA) where: Base-Base interactions energy: -288.448 where: short stacking energy: -129.448 Base-Backbone interact. energy: -0.101 local terms energy: -166.420191 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -427.383179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.383179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.781118 (E_RNA) where: Base-Base interactions energy: -278.666 where: short stacking energy: -135.239 Base-Backbone interact. energy: -1.186 local terms energy: -147.928519 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -404.591827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.591827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.223256 (E_RNA) where: Base-Base interactions energy: -266.033 where: short stacking energy: -118.877 Base-Backbone interact. energy: -0.422 local terms energy: -138.768238 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -36.877 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: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -397.409833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.409833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.018401 (E_RNA) where: Base-Base interactions energy: -247.340 where: short stacking energy: -105.266 Base-Backbone interact. energy: -0.878 local terms energy: -149.799812 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -28.472 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: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -342.132360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.132360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.764055 (E_RNA) where: Base-Base interactions energy: -224.439 where: short stacking energy: -105.629 Base-Backbone interact. energy: -0.514 local terms energy: -117.810990 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -21.904 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: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -385.911304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.911304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.605667 (E_RNA) where: Base-Base interactions energy: -250.189 where: short stacking energy: -114.956 Base-Backbone interact. energy: -0.644 local terms energy: -135.772359 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -26.095 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: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -509.929096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.929096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.352198 (E_RNA) where: Base-Base interactions energy: -328.028 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.024 local terms energy: -182.300657 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -50.258 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: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -491.131719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.131719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.369148 (E_RNA) where: Base-Base interactions energy: -315.567 where: short stacking energy: -145.936 Base-Backbone interact. energy: -0.060 local terms energy: -175.742428 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -499.086362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.086362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.677574 (E_RNA) where: Base-Base interactions energy: -324.075 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.598 local terms energy: -175.004372 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -47.576 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: 261 Temperature: 1.050000 Total energy: -449.904592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.904592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.102571 (E_RNA) where: Base-Base interactions energy: -288.275 where: short stacking energy: -135.792 Base-Backbone interact. energy: -0.083 local terms energy: -161.744637 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -449.068036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.068036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.462953 (E_RNA) where: Base-Base interactions energy: -294.517 where: short stacking energy: -144.677 Base-Backbone interact. energy: 0.234 local terms energy: -155.180189 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -423.044169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.044169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.320002 (E_RNA) where: Base-Base interactions energy: -271.721 where: short stacking energy: -131.583 Base-Backbone interact. energy: -0.252 local terms energy: -151.347345 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -416.706905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.706905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.932828 (E_RNA) where: Base-Base interactions energy: -271.918 where: short stacking energy: -124.137 Base-Backbone interact. energy: -0.038 local terms energy: -144.976154 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -394.738177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.738177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.800269 (E_RNA) where: Base-Base interactions energy: -261.500 where: short stacking energy: -114.863 Base-Backbone interact. energy: 0.720 local terms energy: -134.019995 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -30.683 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: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -376.667376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.667376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.967068 (E_RNA) where: Base-Base interactions energy: -229.836 where: short stacking energy: -109.046 Base-Backbone interact. energy: -0.074 local terms energy: -147.056710 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -30.472 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: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -372.031614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.031614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.759841 (E_RNA) where: Base-Base interactions energy: -243.928 where: short stacking energy: -110.795 Base-Backbone interact. energy: -0.138 local terms energy: -128.693856 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -30.554 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: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -516.786076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.786076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.425709 (E_RNA) where: Base-Base interactions energy: -343.496 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.278 local terms energy: -173.651522 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -490.130211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.130211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.379054 (E_RNA) where: Base-Base interactions energy: -313.728 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.575 local terms energy: -176.075407 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -46.778 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: 262 Temperature: 1.000000 Total energy: -519.650313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.650313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.387012 (E_RNA) where: Base-Base interactions energy: -345.134 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.309 local terms energy: -174.944213 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -51.190 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: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -447.302750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.302750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.916265 (E_RNA) where: Base-Base interactions energy: -287.700 where: short stacking energy: -139.981 Base-Backbone interact. energy: -0.518 local terms energy: -159.698377 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -39.204 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: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -451.000250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.000250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.475366 (E_RNA) where: Base-Base interactions energy: -295.314 where: short stacking energy: -145.152 Base-Backbone interact. energy: -0.032 local terms energy: -156.129664 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -428.562692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.562692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.113696 (E_RNA) where: Base-Base interactions energy: -282.405 where: short stacking energy: -143.302 Base-Backbone interact. energy: 0.445 local terms energy: -147.153750 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -421.446457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.446457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.065130 (E_RNA) where: Base-Base interactions energy: -289.668 where: short stacking energy: -143.474 Base-Backbone interact. energy: -0.242 local terms energy: -132.155580 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -38.459 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: 262 Temperature: 1.250000 Total energy: -406.694977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.694977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.792359 (E_RNA) where: Base-Base interactions energy: -275.649 where: short stacking energy: -117.450 Base-Backbone interact. energy: -0.052 local terms energy: -131.091417 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -31.042 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: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -402.565575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.565575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.138768 (E_RNA) where: Base-Base interactions energy: -259.613 where: short stacking energy: -115.096 Base-Backbone interact. energy: -1.272 local terms energy: -142.252861 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -355.403640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.403640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.106075 (E_RNA) where: Base-Base interactions energy: -238.334 where: short stacking energy: -98.877 Base-Backbone interact. energy: 1.176 local terms energy: -118.948541 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -23.843 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: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -531.145364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.145364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.273703 (E_RNA) where: Base-Base interactions energy: -345.812 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.152 local terms energy: -185.309186 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -511.306377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.306377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.490389 (E_RNA) where: Base-Base interactions energy: -345.458 where: short stacking energy: -172.716 Base-Backbone interact. energy: -0.145 local terms energy: -165.887980 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -49.441 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: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -454.173269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.173269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.684023 (E_RNA) where: Base-Base interactions energy: -287.858 where: short stacking energy: -132.931 Base-Backbone interact. energy: 0.312 local terms energy: -167.138454 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -40.653 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: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -461.249319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.249319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.297961 (E_RNA) where: Base-Base interactions energy: -292.197 where: short stacking energy: -139.863 Base-Backbone interact. energy: 1.216 local terms energy: -170.317565 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -465.573480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.573480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.994839 (E_RNA) where: Base-Base interactions energy: -297.683 where: short stacking energy: -138.831 Base-Backbone interact. energy: -0.054 local terms energy: -168.257816 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -419.059230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.059230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.228830 (E_RNA) where: Base-Base interactions energy: -268.534 where: short stacking energy: -123.805 Base-Backbone interact. energy: -0.738 local terms energy: -149.956206 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -33.816 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: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -404.374302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.374302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.176408 (E_RNA) where: Base-Base interactions energy: -250.394 where: short stacking energy: -111.168 Base-Backbone interact. energy: -0.183 local terms energy: -154.598663 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -398.934918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.934918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.536581 (E_RNA) where: Base-Base interactions energy: -246.583 where: short stacking energy: -116.086 Base-Backbone interact. energy: -0.839 local terms energy: -152.114035 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -392.882492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.882492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.055039 (E_RNA) where: Base-Base interactions energy: -261.330 where: short stacking energy: -121.004 Base-Backbone interact. energy: -0.674 local terms energy: -132.051257 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -347.546937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.546937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.755681 (E_RNA) where: Base-Base interactions energy: -224.922 where: short stacking energy: -94.234 Base-Backbone interact. energy: -0.885 local terms energy: -121.948933 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -27.036 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: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -510.295938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.295938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.715936 (E_RNA) where: Base-Base interactions energy: -327.893 where: short stacking energy: -152.663 Base-Backbone interact. energy: -0.267 local terms energy: -182.555632 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -41.197 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: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -509.595288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.595288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.794709 (E_RNA) where: Base-Base interactions energy: -347.799 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.077 local terms energy: -161.918860 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -460.892750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.892750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.230737 (E_RNA) where: Base-Base interactions energy: -296.878 where: short stacking energy: -146.809 Base-Backbone interact. energy: -0.439 local terms energy: -163.914248 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -42.236 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: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -446.060662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.060662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.579360 (E_RNA) where: Base-Base interactions energy: -289.738 where: short stacking energy: -144.188 Base-Backbone interact. energy: -0.093 local terms energy: -156.748437 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -39.238 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: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -460.947392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.947392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.711002 (E_RNA) where: Base-Base interactions energy: -296.829 where: short stacking energy: -146.304 Base-Backbone interact. energy: -0.007 local terms energy: -164.874754 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -43.963 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: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -419.062606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.062606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.979530 (E_RNA) where: Base-Base interactions energy: -269.653 where: short stacking energy: -139.418 Base-Backbone interact. energy: -0.089 local terms energy: -150.237891 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -39.033 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: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -407.877029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.877029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.244634 (E_RNA) where: Base-Base interactions energy: -261.917 where: short stacking energy: -119.279 Base-Backbone interact. energy: 0.322 local terms energy: -146.649292 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -36.222 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: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -421.531316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.531316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.971142 (E_RNA) where: Base-Base interactions energy: -258.865 where: short stacking energy: -128.204 Base-Backbone interact. energy: -1.077 local terms energy: -162.029709 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -389.326302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.326302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.292670 (E_RNA) where: Base-Base interactions energy: -256.310 where: short stacking energy: -126.312 Base-Backbone interact. energy: -0.229 local terms energy: -133.753323 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -353.977170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.977170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.720975 (E_RNA) where: Base-Base interactions energy: -234.060 where: short stacking energy: -99.197 Base-Backbone interact. energy: 1.493 local terms energy: -122.154654 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -506.506337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.506337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.696028 (E_RNA) where: Base-Base interactions energy: -325.368 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.077 local terms energy: -181.250747 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -521.426087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.426087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.891267 (E_RNA) where: Base-Base interactions energy: -344.743 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.032 local terms energy: -177.116377 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -50.378 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: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -473.937014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.937014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.306071 (E_RNA) where: Base-Base interactions energy: -322.091 where: short stacking energy: -153.267 Base-Backbone interact. energy: -0.280 local terms energy: -151.935041 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -476.531441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.531441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.622163 (E_RNA) where: Base-Base interactions energy: -319.747 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.167 local terms energy: -156.708660 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -430.380958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.380958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.639067 (E_RNA) where: Base-Base interactions energy: -280.028 where: short stacking energy: -132.375 Base-Backbone interact. energy: -0.070 local terms energy: -150.540999 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -35.303 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: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -413.950360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.950360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.725954 (E_RNA) where: Base-Base interactions energy: -265.612 where: short stacking energy: -127.051 Base-Backbone interact. energy: -0.284 local terms energy: -148.829762 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -395.986384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.986384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.989377 (E_RNA) where: Base-Base interactions energy: -248.591 where: short stacking energy: -117.381 Base-Backbone interact. energy: -0.526 local terms energy: -147.872333 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -33.974 Dist. restrs. and SS energy: 1.003 (S_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: -392.483501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.483501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.035894 (E_RNA) where: Base-Base interactions energy: -265.475 where: short stacking energy: -110.709 Base-Backbone interact. energy: -0.333 local terms energy: -127.227678 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -33.786 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: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -383.928783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.928783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.053396 (E_RNA) where: Base-Base interactions energy: -258.974 where: short stacking energy: -115.117 Base-Backbone interact. energy: -0.669 local terms energy: -124.410173 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -33.057 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: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -342.999657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.999657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.443689 (E_RNA) where: Base-Base interactions energy: -214.504 where: short stacking energy: -97.203 Base-Backbone interact. energy: -0.213 local terms energy: -128.726326 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -21.967 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: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -507.628995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.628995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.909071 (E_RNA) where: Base-Base interactions energy: -332.644 where: short stacking energy: -155.095 Base-Backbone interact. energy: -0.651 local terms energy: -174.614069 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -41.724 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: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -513.561404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.561404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.165759 (E_RNA) where: Base-Base interactions energy: -332.578 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.750 local terms energy: -180.837669 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -51.657 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: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -495.506498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.506498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.833525 (E_RNA) where: Base-Base interactions energy: -326.714 where: short stacking energy: -153.738 Base-Backbone interact. energy: -0.034 local terms energy: -169.085127 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -462.860637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.860637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.162819 (E_RNA) where: Base-Base interactions energy: -307.754 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.123 local terms energy: -155.286541 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -46.190 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: 266 Temperature: 1.100000 Total energy: -445.150410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.150410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.049580 (E_RNA) where: Base-Base interactions energy: -286.018 where: short stacking energy: -149.993 Base-Backbone interact. energy: 0.349 local terms energy: -160.380135 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -42.916 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: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -419.225250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.225250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.652361 (E_RNA) where: Base-Base interactions energy: -268.365 where: short stacking energy: -120.330 Base-Backbone interact. energy: -0.274 local terms energy: -152.014052 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -447.450750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.450750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.167508 (E_RNA) where: Base-Base interactions energy: -298.079 where: short stacking energy: -140.025 Base-Backbone interact. energy: -0.158 local terms energy: -149.930533 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -404.514179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.514179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.926668 (E_RNA) where: Base-Base interactions energy: -256.529 where: short stacking energy: -114.767 Base-Backbone interact. energy: -1.570 local terms energy: -146.828127 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -382.243860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.243860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.562190 (E_RNA) where: Base-Base interactions energy: -249.310 where: short stacking energy: -99.556 Base-Backbone interact. energy: -0.125 local terms energy: -133.127170 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -29.887 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: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -337.712501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.712501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.688558 (E_RNA) where: Base-Base interactions energy: -213.076 where: short stacking energy: -99.144 Base-Backbone interact. energy: -0.273 local terms energy: -125.339404 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -506.835430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.835430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.234183 (E_RNA) where: Base-Base interactions energy: -335.239 where: short stacking energy: -158.536 Base-Backbone interact. energy: 0.156 local terms energy: -172.151319 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -44.414 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: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -505.736536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.736536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.123401 (E_RNA) where: Base-Base interactions energy: -327.088 where: short stacking energy: -163.331 Base-Backbone interact. energy: -1.228 local terms energy: -177.806936 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -494.765500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.765500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.211630 (E_RNA) where: Base-Base interactions energy: -318.925 where: short stacking energy: -153.648 Base-Backbone interact. energy: 0.867 local terms energy: -177.153416 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -463.683513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.683513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.025831 (E_RNA) where: Base-Base interactions energy: -309.279 where: short stacking energy: -139.069 Base-Backbone interact. energy: -0.210 local terms energy: -154.536590 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -44.406 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: 267 Temperature: 1.100000 Total energy: -453.416427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.416427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.880004 (E_RNA) where: Base-Base interactions energy: -292.643 where: short stacking energy: -135.513 Base-Backbone interact. energy: 0.015 local terms energy: -161.252248 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -44.296 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: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -466.911780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.911780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.989240 (E_RNA) where: Base-Base interactions energy: -295.043 where: short stacking energy: -137.572 Base-Backbone interact. energy: -0.011 local terms energy: -171.935806 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -408.203770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.203770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.565868 (E_RNA) where: Base-Base interactions energy: -271.428 where: short stacking energy: -120.804 Base-Backbone interact. energy: -0.881 local terms energy: -136.256827 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -375.600070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.600070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.466187 (E_RNA) where: Base-Base interactions energy: -236.964 where: short stacking energy: -107.466 Base-Backbone interact. energy: -0.209 local terms energy: -141.293863 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -385.009325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.009325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.237365 (E_RNA) where: Base-Base interactions energy: -260.827 where: short stacking energy: -120.563 Base-Backbone interact. energy: -0.164 local terms energy: -124.246223 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -27.866 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: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -356.142692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.142692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.814636 (E_RNA) where: Base-Base interactions energy: -234.501 where: short stacking energy: -106.669 Base-Backbone interact. energy: -0.192 local terms energy: -122.121290 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -26.104 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: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -532.692190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.692190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.514361 (E_RNA) where: Base-Base interactions energy: -348.288 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.086 local terms energy: -185.139907 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -45.920 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: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -498.840190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.840190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.980934 (E_RNA) where: Base-Base interactions energy: -315.897 where: short stacking energy: -153.283 Base-Backbone interact. energy: -0.557 local terms energy: -182.526457 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -47.062 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: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -468.126697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.126697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.712314 (E_RNA) where: Base-Base interactions energy: -311.773 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.193 local terms energy: -156.747090 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -483.915975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.915975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.075177 (E_RNA) where: Base-Base interactions energy: -318.516 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.064 local terms energy: -166.495370 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -48.477 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: 268 Temperature: 1.100000 Total energy: -457.012514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.012514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.685118 (E_RNA) where: Base-Base interactions energy: -293.953 where: short stacking energy: -146.600 Base-Backbone interact. energy: 2.319 local terms energy: -166.050827 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -43.524 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: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -439.834862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.834862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.313994 (E_RNA) where: Base-Base interactions energy: -298.267 where: short stacking energy: -138.420 Base-Backbone interact. energy: -0.163 local terms energy: -141.884065 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -385.107304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.107304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.246337 (E_RNA) where: Base-Base interactions energy: -254.686 where: short stacking energy: -109.974 Base-Backbone interact. energy: -0.109 local terms energy: -130.450899 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -405.651464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.651464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.205468 (E_RNA) where: Base-Base interactions energy: -254.041 where: short stacking energy: -114.569 Base-Backbone interact. energy: -0.111 local terms energy: -152.053127 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -33.961 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: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -370.365077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.365077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.060455 (E_RNA) where: Base-Base interactions energy: -235.998 where: short stacking energy: -97.407 Base-Backbone interact. energy: -0.750 local terms energy: -134.311725 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -386.014508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.014508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.431892 (E_RNA) where: Base-Base interactions energy: -246.386 where: short stacking energy: -106.833 Base-Backbone interact. energy: -0.107 local terms energy: -139.939493 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -34.894 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: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -520.608872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.608872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.975591 (E_RNA) where: Base-Base interactions energy: -340.011 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.085 local terms energy: -180.880505 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -483.242337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.242337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.707520 (E_RNA) where: Base-Base interactions energy: -316.041 where: short stacking energy: -151.756 Base-Backbone interact. energy: 0.601 local terms energy: -168.267887 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -44.493 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: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -497.431253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.431253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.322238 (E_RNA) where: Base-Base interactions energy: -326.931 where: short stacking energy: -134.300 Base-Backbone interact. energy: -1.933 local terms energy: -169.458368 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -498.519317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.519317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.677414 (E_RNA) where: Base-Base interactions energy: -336.546 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.256 local terms energy: -161.875126 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -451.568074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.568074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.147706 (E_RNA) where: Base-Base interactions energy: -281.894 where: short stacking energy: -142.559 Base-Backbone interact. energy: -0.516 local terms energy: -169.737369 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -40.775 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: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -411.458240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.458240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.908653 (E_RNA) where: Base-Base interactions energy: -268.308 where: short stacking energy: -125.258 Base-Backbone interact. energy: -0.322 local terms energy: -143.278684 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -33.643 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: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -383.607712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.607712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.131601 (E_RNA) where: Base-Base interactions energy: -242.468 where: short stacking energy: -111.953 Base-Backbone interact. energy: -0.191 local terms energy: -141.471969 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -28.682 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: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -395.310575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.310575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.547659 (E_RNA) where: Base-Base interactions energy: -261.283 where: short stacking energy: -130.946 Base-Backbone interact. energy: 0.640 local terms energy: -134.904560 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -361.826468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.826468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.445046 (E_RNA) where: Base-Base interactions energy: -227.183 where: short stacking energy: -99.981 Base-Backbone interact. energy: -0.102 local terms energy: -135.160103 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -23.228 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: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -380.774592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.774592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.038472 (E_RNA) where: Base-Base interactions energy: -241.727 where: short stacking energy: -103.391 Base-Backbone interact. energy: 0.666 local terms energy: -139.977467 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -28.719 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: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -519.544075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.544075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.614518 (E_RNA) where: Base-Base interactions energy: -345.151 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.101 local terms energy: -174.363303 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -24.770 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: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -507.771479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.771479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.478077 (E_RNA) where: Base-Base interactions energy: -325.367 where: short stacking energy: -157.568 Base-Backbone interact. energy: -0.284 local terms energy: -182.826770 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -51.688 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: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -499.478322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.478322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.994372 (E_RNA) where: Base-Base interactions energy: -323.031 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.002 local terms energy: -176.960822 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -480.245314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.245314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.842509 (E_RNA) where: Base-Base interactions energy: -316.454 where: short stacking energy: -147.417 Base-Backbone interact. energy: -0.101 local terms energy: -164.287807 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -43.820 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: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -439.636890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.636890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.746733 (E_RNA) where: Base-Base interactions energy: -282.970 where: short stacking energy: -126.794 Base-Backbone interact. energy: -0.231 local terms energy: -156.545809 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -410.627172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.627172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.898049 (E_RNA) where: Base-Base interactions energy: -267.969 where: short stacking energy: -117.541 Base-Backbone interact. energy: -0.252 local terms energy: -142.677042 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -403.475652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.475652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.724257 (E_RNA) where: Base-Base interactions energy: -265.039 where: short stacking energy: -121.494 Base-Backbone interact. energy: -0.789 local terms energy: -137.896012 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -356.052832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.052832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.118166 (E_RNA) where: Base-Base interactions energy: -243.200 where: short stacking energy: -98.463 Base-Backbone interact. energy: 0.861 local terms energy: -113.779359 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -19.347 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: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -396.594375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.594375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.041026 (E_RNA) where: Base-Base interactions energy: -259.643 where: short stacking energy: -119.437 Base-Backbone interact. energy: -0.240 local terms energy: -137.158300 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -342.853021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.853021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.419760 (E_RNA) where: Base-Base interactions energy: -216.772 where: short stacking energy: -85.903 Base-Backbone interact. energy: -0.325 local terms energy: -126.322636 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -507.474588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.474588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.824467 (E_RNA) where: Base-Base interactions energy: -332.596 where: short stacking energy: -142.873 Base-Backbone interact. energy: -0.050 local terms energy: -175.178265 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -42.258 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: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -521.394482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.394482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.597572 (E_RNA) where: Base-Base interactions energy: -338.923 where: short stacking energy: -177.618 Base-Backbone interact. energy: -0.230 local terms energy: -183.444361 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -51.352 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: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -506.519704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.519704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.970255 (E_RNA) where: Base-Base interactions energy: -338.934 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.036 local terms energy: -168.000769 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -439.792649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.792649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.391053 (E_RNA) where: Base-Base interactions energy: -281.599 where: short stacking energy: -139.729 Base-Backbone interact. energy: -0.112 local terms energy: -158.679736 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -36.474 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: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -439.018445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.018445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.220629 (E_RNA) where: Base-Base interactions energy: -283.125 where: short stacking energy: -134.754 Base-Backbone interact. energy: -1.457 local terms energy: -154.638709 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -437.113870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.113870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.265371 (E_RNA) where: Base-Base interactions energy: -288.613 where: short stacking energy: -139.519 Base-Backbone interact. energy: -0.751 local terms energy: -147.901405 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -390.437080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.437080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.852912 (E_RNA) where: Base-Base interactions energy: -259.424 where: short stacking energy: -117.436 Base-Backbone interact. energy: -0.311 local terms energy: -131.118115 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -31.347 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -390.771490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.771490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.412019 (E_RNA) where: Base-Base interactions energy: -254.296 where: short stacking energy: -121.476 Base-Backbone interact. energy: 0.408 local terms energy: -137.524916 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -37.652 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: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -392.983375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.983375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.235410 (E_RNA) where: Base-Base interactions energy: -256.621 where: short stacking energy: -123.848 Base-Backbone interact. energy: -0.185 local terms energy: -136.430132 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -31.254 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: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -363.553797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.553797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.126143 (E_RNA) where: Base-Base interactions energy: -226.980 where: short stacking energy: -89.997 Base-Backbone interact. energy: -1.465 local terms energy: -135.681424 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -510.365627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.365627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.387360 (E_RNA) where: Base-Base interactions energy: -342.982 where: short stacking energy: -155.426 Base-Backbone interact. energy: -0.109 local terms energy: -167.296874 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -43.060 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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -499.980134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.980134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.435816 (E_RNA) where: Base-Base interactions energy: -317.419 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.031 local terms energy: -182.985573 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -48.591 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: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -471.712997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.712997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.494842 (E_RNA) where: Base-Base interactions energy: -306.220 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.577 local terms energy: -165.698068 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -45.233 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: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -443.027262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.027262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.356996 (E_RNA) where: Base-Base interactions energy: -274.283 where: short stacking energy: -121.806 Base-Backbone interact. energy: -0.172 local terms energy: -168.902267 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -430.697159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.697159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.853692 (E_RNA) where: Base-Base interactions energy: -277.135 where: short stacking energy: -135.616 Base-Backbone interact. energy: -0.273 local terms energy: -153.445692 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -432.454326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.454326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.540216 (E_RNA) where: Base-Base interactions energy: -262.699 where: short stacking energy: -118.717 Base-Backbone interact. energy: -0.311 local terms energy: -169.530489 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -40.878 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: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -408.353532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.353532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.658277 (E_RNA) where: Base-Base interactions energy: -263.252 where: short stacking energy: -126.142 Base-Backbone interact. energy: -0.210 local terms energy: -145.196755 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -404.162595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.162595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.796032 (E_RNA) where: Base-Base interactions energy: -269.269 where: short stacking energy: -127.936 Base-Backbone interact. energy: -0.459 local terms energy: -135.067876 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -31.531 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: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -376.549345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.549345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.890408 (E_RNA) where: Base-Base interactions energy: -244.595 where: short stacking energy: -109.189 Base-Backbone interact. energy: -0.509 local terms energy: -131.785974 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -368.913636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.913636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.487046 (E_RNA) where: Base-Base interactions energy: -247.544 where: short stacking energy: -109.629 Base-Backbone interact. energy: 0.529 local terms energy: -122.472463 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -515.646740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.646740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.890118 (E_RNA) where: Base-Base interactions energy: -345.890 where: short stacking energy: -170.340 Base-Backbone interact. energy: 0.069 local terms energy: -170.068327 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -496.101706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.101706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.666138 (E_RNA) where: Base-Base interactions energy: -325.908 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.116 local terms energy: -170.642555 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -453.186389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.186389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.438676 (E_RNA) where: Base-Base interactions energy: -284.891 where: short stacking energy: -132.820 Base-Backbone interact. energy: -0.202 local terms energy: -168.346093 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -438.445763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.445763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.587603 (E_RNA) where: Base-Base interactions energy: -286.436 where: short stacking energy: -132.995 Base-Backbone interact. energy: 0.447 local terms energy: -152.599176 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -433.258235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.258235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.679447 (E_RNA) where: Base-Base interactions energy: -281.215 where: short stacking energy: -136.148 Base-Backbone interact. energy: -0.065 local terms energy: -152.398946 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -425.911818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.911818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.300869 (E_RNA) where: Base-Base interactions energy: -270.319 where: short stacking energy: -124.905 Base-Backbone interact. energy: -0.153 local terms energy: -155.828709 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -397.995103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.995103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.556654 (E_RNA) where: Base-Base interactions energy: -273.808 where: short stacking energy: -133.556 Base-Backbone interact. energy: -0.374 local terms energy: -124.374729 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -392.701589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.701589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.989936 (E_RNA) where: Base-Base interactions energy: -257.854 where: short stacking energy: -122.050 Base-Backbone interact. energy: -0.126 local terms energy: -135.009436 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -33.788 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: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -396.659688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.659688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.350628 (E_RNA) where: Base-Base interactions energy: -252.390 where: short stacking energy: -111.604 Base-Backbone interact. energy: -0.867 local terms energy: -144.092911 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -363.307473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.307473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.757927 (E_RNA) where: Base-Base interactions energy: -238.564 where: short stacking energy: -105.081 Base-Backbone interact. energy: 0.144 local terms energy: -126.337990 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -533.269685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.269685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.606666 (E_RNA) where: Base-Base interactions energy: -358.987 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.300 local terms energy: -174.319771 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -504.091245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.091245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.494574 (E_RNA) where: Base-Base interactions energy: -329.267 where: short stacking energy: -170.439 Base-Backbone interact. energy: 0.717 local terms energy: -176.943985 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -449.712116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.712116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.924634 (E_RNA) where: Base-Base interactions energy: -294.164 where: short stacking energy: -138.899 Base-Backbone interact. energy: 0.596 local terms energy: -156.357239 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -39.960 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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -451.295649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.295649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.443697 (E_RNA) where: Base-Base interactions energy: -301.979 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.099 local terms energy: -149.366010 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -426.601164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.601164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.790269 (E_RNA) where: Base-Base interactions energy: -268.398 where: short stacking energy: -122.032 Base-Backbone interact. energy: 1.331 local terms energy: -159.723951 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -429.329899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.329899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.625180 (E_RNA) where: Base-Base interactions energy: -284.265 where: short stacking energy: -135.508 Base-Backbone interact. energy: -0.686 local terms energy: -144.673782 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -398.840670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.840670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.941116 (E_RNA) where: Base-Base interactions energy: -260.794 where: short stacking energy: -114.195 Base-Backbone interact. energy: -0.219 local terms energy: -137.928465 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -36.311 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: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -391.871418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.871418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.957535 (E_RNA) where: Base-Base interactions energy: -251.636 where: short stacking energy: -104.896 Base-Backbone interact. energy: -0.305 local terms energy: -140.017008 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -25.936 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: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -382.504655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.504655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.125133 (E_RNA) where: Base-Base interactions energy: -255.834 where: short stacking energy: -121.867 Base-Backbone interact. energy: 0.290 local terms energy: -127.581613 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -28.393 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: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -372.455324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.455324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.874568 (E_RNA) where: Base-Base interactions energy: -251.614 where: short stacking energy: -111.819 Base-Backbone interact. energy: -0.206 local terms energy: -121.054552 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -527.251320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.251320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.290266 (E_RNA) where: Base-Base interactions energy: -344.631 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.374 local terms energy: -183.284936 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -47.529 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: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -507.478299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.478299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.768453 (E_RNA) where: Base-Base interactions energy: -331.739 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.302 local terms energy: -175.727410 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -46.001 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: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -471.495079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.495079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.651463 (E_RNA) where: Base-Base interactions energy: -307.772 where: short stacking energy: -141.189 Base-Backbone interact. energy: -0.365 local terms energy: -163.514266 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -448.990043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.990043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.808573 (E_RNA) where: Base-Base interactions energy: -289.193 where: short stacking energy: -149.760 Base-Backbone interact. energy: -0.057 local terms energy: -160.559108 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -468.120524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.120524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.468025 (E_RNA) where: Base-Base interactions energy: -298.033 where: short stacking energy: -153.281 Base-Backbone interact. energy: -0.226 local terms energy: -170.208806 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -412.169095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.169095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.494433 (E_RNA) where: Base-Base interactions energy: -263.585 where: short stacking energy: -116.949 Base-Backbone interact. energy: -0.171 local terms energy: -148.738933 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -407.115692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.115692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.839666 (E_RNA) where: Base-Base interactions energy: -268.843 where: short stacking energy: -123.637 Base-Backbone interact. energy: -0.792 local terms energy: -138.204978 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -413.456797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.456797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.969496 (E_RNA) where: Base-Base interactions energy: -273.518 where: short stacking energy: -123.659 Base-Backbone interact. energy: 1.166 local terms energy: -141.616944 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -374.176426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.176426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.871650 (E_RNA) where: Base-Base interactions energy: -256.363 where: short stacking energy: -112.032 Base-Backbone interact. energy: 1.609 local terms energy: -120.117665 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -380.406130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.406130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.630391 (E_RNA) where: Base-Base interactions energy: -242.231 where: short stacking energy: -106.173 Base-Backbone interact. energy: -0.138 local terms energy: -138.261724 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -32.611 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: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -531.873287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.873287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.065861 (E_RNA) where: Base-Base interactions energy: -355.936 where: short stacking energy: -173.915 Base-Backbone interact. energy: -0.008 local terms energy: -176.122624 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -54.250 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -496.494573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.494573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.831483 (E_RNA) where: Base-Base interactions energy: -317.078 where: short stacking energy: -154.659 Base-Backbone interact. energy: -0.017 local terms energy: -179.736812 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -449.696266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.696266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.996383 (E_RNA) where: Base-Base interactions energy: -279.016 where: short stacking energy: -131.496 Base-Backbone interact. energy: -0.366 local terms energy: -170.613819 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -450.630538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.630538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.692516 (E_RNA) where: Base-Base interactions energy: -287.380 where: short stacking energy: -124.784 Base-Backbone interact. energy: 0.065 local terms energy: -164.377388 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -432.870788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.870788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.853347 (E_RNA) where: Base-Base interactions energy: -270.376 where: short stacking energy: -133.356 Base-Backbone interact. energy: -0.072 local terms energy: -163.405435 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -39.476 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: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -439.059690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.059690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.103820 (E_RNA) where: Base-Base interactions energy: -282.152 where: short stacking energy: -133.583 Base-Backbone interact. energy: -0.129 local terms energy: -156.822079 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -398.250314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.250314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.786690 (E_RNA) where: Base-Base interactions energy: -258.430 where: short stacking energy: -115.886 Base-Backbone interact. energy: 1.840 local terms energy: -142.196754 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -401.250106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.250106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.460086 (E_RNA) where: Base-Base interactions energy: -251.691 where: short stacking energy: -115.349 Base-Backbone interact. energy: -0.406 local terms energy: -149.363095 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -375.161688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.161688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.786066 (E_RNA) where: Base-Base interactions energy: -247.425 where: short stacking energy: -114.331 Base-Backbone interact. energy: 0.180 local terms energy: -128.541747 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -385.268373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.268373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.588648 (E_RNA) where: Base-Base interactions energy: -253.976 where: short stacking energy: -116.657 Base-Backbone interact. energy: -0.250 local terms energy: -131.363010 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -33.406 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: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -523.682711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.682711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.083763 (E_RNA) where: Base-Base interactions energy: -336.219 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.345 local terms energy: -187.519739 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -51.416 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: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -483.115401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.115401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.568448 (E_RNA) where: Base-Base interactions energy: -304.265 where: short stacking energy: -154.543 Base-Backbone interact. energy: -0.094 local terms energy: -179.209399 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -451.169608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.169608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.517658 (E_RNA) where: Base-Base interactions energy: -289.944 where: short stacking energy: -142.215 Base-Backbone interact. energy: -0.090 local terms energy: -161.483758 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -44.491 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: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -439.342069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.342069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.555907 (E_RNA) where: Base-Base interactions energy: -278.590 where: short stacking energy: -138.844 Base-Backbone interact. energy: -0.132 local terms energy: -160.833669 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -437.736212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.736212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.120496 (E_RNA) where: Base-Base interactions energy: -278.609 where: short stacking energy: -138.440 Base-Backbone interact. energy: -0.076 local terms energy: -159.435403 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -436.896855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.896855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.431697 (E_RNA) where: Base-Base interactions energy: -277.183 where: short stacking energy: -135.476 Base-Backbone interact. energy: -0.685 local terms energy: -159.564469 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -44.690 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: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -406.515809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.515809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.645243 (E_RNA) where: Base-Base interactions energy: -263.538 where: short stacking energy: -123.729 Base-Backbone interact. energy: -0.102 local terms energy: -144.004673 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -386.659445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.659445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.985902 (E_RNA) where: Base-Base interactions energy: -255.626 where: short stacking energy: -117.095 Base-Backbone interact. energy: -0.859 local terms energy: -130.501492 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -378.411051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.411051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.887734 (E_RNA) where: Base-Base interactions energy: -246.679 where: short stacking energy: -101.050 Base-Backbone interact. energy: -0.479 local terms energy: -131.729885 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -25.796 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: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -367.129135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.129135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.148205 (E_RNA) where: Base-Base interactions energy: -244.796 where: short stacking energy: -105.550 Base-Backbone interact. energy: -0.564 local terms energy: -121.787881 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -22.698 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -512.917293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.917293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.303751 (E_RNA) where: Base-Base interactions energy: -345.832 where: short stacking energy: -163.918 Base-Backbone interact. energy: 0.474 local terms energy: -167.945993 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -479.031045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.031045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.354042 (E_RNA) where: Base-Base interactions energy: -321.381 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.102 local terms energy: -157.870604 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -465.617920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.617920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.929229 (E_RNA) where: Base-Base interactions energy: -309.959 where: short stacking energy: -151.904 Base-Backbone interact. energy: -0.142 local terms energy: -155.829065 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -47.776 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: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -433.410361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.410361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.607487 (E_RNA) where: Base-Base interactions energy: -285.686 where: short stacking energy: -132.163 Base-Backbone interact. energy: -0.211 local terms energy: -147.710755 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -36.655 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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -441.287793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.287793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.693214 (E_RNA) where: Base-Base interactions energy: -288.958 where: short stacking energy: -141.489 Base-Backbone interact. energy: -0.314 local terms energy: -152.421379 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -428.902748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.902748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.036725 (E_RNA) where: Base-Base interactions energy: -276.147 where: short stacking energy: -127.592 Base-Backbone interact. energy: -0.342 local terms energy: -152.548118 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -392.097633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.097633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.639352 (E_RNA) where: Base-Base interactions energy: -240.997 where: short stacking energy: -115.183 Base-Backbone interact. energy: -0.169 local terms energy: -151.472752 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -406.564825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.564825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.687483 (E_RNA) where: Base-Base interactions energy: -256.255 where: short stacking energy: -118.211 Base-Backbone interact. energy: -0.336 local terms energy: -150.096607 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -36.110 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: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -376.879530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.879530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.256009 (E_RNA) where: Base-Base interactions energy: -245.981 where: short stacking energy: -115.250 Base-Backbone interact. energy: -0.346 local terms energy: -130.929005 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -357.394981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.394981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.607338 (E_RNA) where: Base-Base interactions energy: -233.792 where: short stacking energy: -99.234 Base-Backbone interact. energy: 0.026 local terms energy: -123.841304 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -25.869 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -526.004770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.004770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.213604 (E_RNA) where: Base-Base interactions energy: -349.198 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.284 local terms energy: -176.731305 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -495.406765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.406765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.822842 (E_RNA) where: Base-Base interactions energy: -317.216 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.008 local terms energy: -178.598814 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -473.855110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.855110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.267520 (E_RNA) where: Base-Base interactions energy: -305.502 where: short stacking energy: -145.361 Base-Backbone interact. energy: -0.432 local terms energy: -168.334166 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -436.931251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.931251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.579271 (E_RNA) where: Base-Base interactions energy: -274.870 where: short stacking energy: -134.306 Base-Backbone interact. energy: 0.044 local terms energy: -162.754068 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -42.854 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: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -444.744110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.744110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.040912 (E_RNA) where: Base-Base interactions energy: -294.270 where: short stacking energy: -137.240 Base-Backbone interact. energy: -0.453 local terms energy: -150.317908 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -433.534672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.534672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.978526 (E_RNA) where: Base-Base interactions energy: -287.281 where: short stacking energy: -138.787 Base-Backbone interact. energy: 1.899 local terms energy: -148.596807 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -398.281288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.281288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.584340 (E_RNA) where: Base-Base interactions energy: -253.689 where: short stacking energy: -111.102 Base-Backbone interact. energy: -0.994 local terms energy: -143.901947 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -35.825 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: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -418.660946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.660946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.929181 (E_RNA) where: Base-Base interactions energy: -277.994 where: short stacking energy: -141.458 Base-Backbone interact. energy: -0.908 local terms energy: -140.027260 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -356.711174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.711174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.897736 (E_RNA) where: Base-Base interactions energy: -233.738 where: short stacking energy: -90.786 Base-Backbone interact. energy: -1.060 local terms energy: -122.100581 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -26.516 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: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -404.390236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.390236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.721033 (E_RNA) where: Base-Base interactions energy: -273.477 where: short stacking energy: -130.791 Base-Backbone interact. energy: -0.117 local terms energy: -131.126208 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -34.849 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: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -514.542474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.542474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.873948 (E_RNA) where: Base-Base interactions energy: -332.195 where: short stacking energy: -149.395 Base-Backbone interact. energy: -0.525 local terms energy: -182.153831 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -505.192951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.192951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.589219 (E_RNA) where: Base-Base interactions energy: -329.426 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.130 local terms energy: -176.033168 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.078 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: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -482.870228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.870228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.285691 (E_RNA) where: Base-Base interactions energy: -305.990 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.153 local terms energy: -177.142532 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -50.398 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: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -437.853563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.853563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.447358 (E_RNA) where: Base-Base interactions energy: -280.730 where: short stacking energy: -136.159 Base-Backbone interact. energy: -0.283 local terms energy: -157.434764 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -429.884827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.884827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.010288 (E_RNA) where: Base-Base interactions energy: -281.471 where: short stacking energy: -131.025 Base-Backbone interact. energy: -0.887 local terms energy: -147.651836 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -418.580587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.580587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.926509 (E_RNA) where: Base-Base interactions energy: -274.113 where: short stacking energy: -118.118 Base-Backbone interact. energy: -0.165 local terms energy: -144.648924 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -417.187558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.187558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.748458 (E_RNA) where: Base-Base interactions energy: -262.515 where: short stacking energy: -134.167 Base-Backbone interact. energy: -0.302 local terms energy: -155.931136 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -388.956862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.956862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.963797 (E_RNA) where: Base-Base interactions energy: -261.749 where: short stacking energy: -126.130 Base-Backbone interact. energy: -0.149 local terms energy: -127.066067 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -406.512349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.512349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.778040 (E_RNA) where: Base-Base interactions energy: -260.490 where: short stacking energy: -125.115 Base-Backbone interact. energy: 0.009 local terms energy: -146.297623 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -379.450697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.450697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.778519 (E_RNA) where: Base-Base interactions energy: -235.510 where: short stacking energy: -109.771 Base-Backbone interact. energy: -0.071 local terms energy: -144.197311 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -528.609973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.609973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.441788 (E_RNA) where: Base-Base interactions energy: -344.899 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.194 local terms energy: -184.349273 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -48.410 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: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -504.256655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.256655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.421286 (E_RNA) where: Base-Base interactions energy: -335.622 where: short stacking energy: -166.537 Base-Backbone interact. energy: 1.502 local terms energy: -170.301489 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -495.308475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.308475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.939432 (E_RNA) where: Base-Base interactions energy: -329.218 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.202 local terms energy: -166.519422 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -44.274 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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -432.379868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.379868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.628229 (E_RNA) where: Base-Base interactions energy: -282.195 where: short stacking energy: -137.149 Base-Backbone interact. energy: 0.447 local terms energy: -150.880123 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -432.008352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.008352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.547210 (E_RNA) where: Base-Base interactions energy: -279.533 where: short stacking energy: -132.844 Base-Backbone interact. energy: -0.047 local terms energy: -152.967245 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -427.592853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.592853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.832577 (E_RNA) where: Base-Base interactions energy: -278.882 where: short stacking energy: -135.455 Base-Backbone interact. energy: 0.204 local terms energy: -149.154699 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -416.784152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.784152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.219108 (E_RNA) where: Base-Base interactions energy: -266.775 where: short stacking energy: -123.972 Base-Backbone interact. energy: -0.436 local terms energy: -150.008098 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -387.591538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.591538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.057047 (E_RNA) where: Base-Base interactions energy: -249.554 where: short stacking energy: -111.922 Base-Backbone interact. energy: -0.262 local terms energy: -138.241131 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -32.580 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: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -409.769289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.769289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.892908 (E_RNA) where: Base-Base interactions energy: -270.963 where: short stacking energy: -123.602 Base-Backbone interact. energy: -0.051 local terms energy: -138.878907 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -36.676 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: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -392.109630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.109630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.479671 (E_RNA) where: Base-Base interactions energy: -259.626 where: short stacking energy: -116.399 Base-Backbone interact. energy: -0.041 local terms energy: -132.812500 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -35.182 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: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -529.482363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.482363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.775726 (E_RNA) where: Base-Base interactions energy: -356.598 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.176 local terms energy: -173.001174 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -507.822593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.822593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.887794 (E_RNA) where: Base-Base interactions energy: -329.047 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.099 local terms energy: -178.741180 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -45.983 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: 282 Temperature: 1.000000 Total energy: -488.367895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.367895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.731775 (E_RNA) where: Base-Base interactions energy: -323.742 where: short stacking energy: -155.432 Base-Backbone interact. energy: 0.178 local terms energy: -165.167465 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -438.555966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.555966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.663334 (E_RNA) where: Base-Base interactions energy: -285.347 where: short stacking energy: -125.153 Base-Backbone interact. energy: 0.078 local terms energy: -153.394878 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -442.646637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.646637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.399772 (E_RNA) where: Base-Base interactions energy: -286.917 where: short stacking energy: -137.276 Base-Backbone interact. energy: -0.101 local terms energy: -156.381840 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -419.377647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.377647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.835083 (E_RNA) where: Base-Base interactions energy: -274.390 where: short stacking energy: -119.068 Base-Backbone interact. energy: -0.121 local terms energy: -145.324067 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -34.244 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: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -396.330450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.330450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.980581 (E_RNA) where: Base-Base interactions energy: -264.691 where: short stacking energy: -128.434 Base-Backbone interact. energy: -0.226 local terms energy: -132.063210 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -30.326 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: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -389.449328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.449328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.132133 (E_RNA) where: Base-Base interactions energy: -242.644 where: short stacking energy: -105.640 Base-Backbone interact. energy: -0.141 local terms energy: -147.347014 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -29.419 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: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -377.626752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.626752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.968153 (E_RNA) where: Base-Base interactions energy: -264.201 where: short stacking energy: -111.434 Base-Backbone interact. energy: 0.318 local terms energy: -114.085032 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -390.612422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.612422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.864779 (E_RNA) where: Base-Base interactions energy: -246.368 where: short stacking energy: -113.109 Base-Backbone interact. energy: 0.058 local terms energy: -144.554784 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -32.057 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: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -529.808979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.808979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.583834 (E_RNA) where: Base-Base interactions energy: -350.703 where: short stacking energy: -166.504 Base-Backbone interact. energy: 0.185 local terms energy: -180.065738 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -502.100269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.100269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.570408 (E_RNA) where: Base-Base interactions energy: -321.536 where: short stacking energy: -154.304 Base-Backbone interact. energy: 0.372 local terms energy: -181.406919 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -46.788 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: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -480.590750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.590750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.983561 (E_RNA) where: Base-Base interactions energy: -315.497 where: short stacking energy: -151.841 Base-Backbone interact. energy: -0.533 local terms energy: -164.954135 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -48.660 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: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -436.346091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.346091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.041790 (E_RNA) where: Base-Base interactions energy: -269.760 where: short stacking energy: -130.994 Base-Backbone interact. energy: -0.466 local terms energy: -166.815732 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -42.413 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: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -416.454502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.454502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.618775 (E_RNA) where: Base-Base interactions energy: -267.252 where: short stacking energy: -133.079 Base-Backbone interact. energy: -0.254 local terms energy: -150.112076 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -36.538 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: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -421.095058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.095058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.526523 (E_RNA) where: Base-Base interactions energy: -281.499 where: short stacking energy: -137.925 Base-Backbone interact. energy: -0.709 local terms energy: -139.318623 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -400.476616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.476616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.039201 (E_RNA) where: Base-Base interactions energy: -246.135 where: short stacking energy: -114.077 Base-Backbone interact. energy: -0.231 local terms energy: -154.672786 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -44.683 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: 283 Temperature: 1.250000 Total energy: -392.490886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.490886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.937126 (E_RNA) where: Base-Base interactions energy: -260.438 where: short stacking energy: -118.641 Base-Backbone interact. energy: 0.150 local terms energy: -132.648905 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -398.192150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.192150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.593795 (E_RNA) where: Base-Base interactions energy: -250.380 where: short stacking energy: -105.056 Base-Backbone interact. energy: -0.294 local terms energy: -147.919659 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -400.440783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.440783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.462207 (E_RNA) where: Base-Base interactions energy: -259.260 where: short stacking energy: -113.494 Base-Backbone interact. energy: -0.833 local terms energy: -140.370060 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -31.617 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: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -512.050717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.050717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.748376 (E_RNA) where: Base-Base interactions energy: -330.502 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.121 local terms energy: -182.125031 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -50.151 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: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -517.050862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.050862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.493133 (E_RNA) where: Base-Base interactions energy: -335.953 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.389 local terms energy: -181.151064 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -462.040938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.040938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.143475 (E_RNA) where: Base-Base interactions energy: -305.861 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.552 local terms energy: -156.730600 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -48.920 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: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -452.091567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.091567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.302010 (E_RNA) where: Base-Base interactions energy: -290.454 where: short stacking energy: -150.324 Base-Backbone interact. energy: -0.172 local terms energy: -161.676252 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -437.439264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.439264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.686502 (E_RNA) where: Base-Base interactions energy: -281.084 where: short stacking energy: -141.813 Base-Backbone interact. energy: 2.715 local terms energy: -159.317903 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -35.900 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: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -429.097915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.097915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.805741 (E_RNA) where: Base-Base interactions energy: -278.125 where: short stacking energy: -135.308 Base-Backbone interact. energy: -0.047 local terms energy: -151.634276 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -41.198 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: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -426.952031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.952031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.464828 (E_RNA) where: Base-Base interactions energy: -277.027 where: short stacking energy: -135.891 Base-Backbone interact. energy: 0.141 local terms energy: -150.579329 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -377.861419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.861419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.783983 (E_RNA) where: Base-Base interactions energy: -245.332 where: short stacking energy: -112.279 Base-Backbone interact. energy: -1.032 local terms energy: -132.420499 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -388.304433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.304433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.863651 (E_RNA) where: Base-Base interactions energy: -259.555 where: short stacking energy: -120.867 Base-Backbone interact. energy: -0.106 local terms energy: -129.203044 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -35.452 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: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -382.665424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.665424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.593083 (E_RNA) where: Base-Base interactions energy: -252.814 where: short stacking energy: -110.663 Base-Backbone interact. energy: 2.884 local terms energy: -133.663193 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -35.452 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: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -510.554884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.554884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.306458 (E_RNA) where: Base-Base interactions energy: -324.094 where: short stacking energy: -158.340 Base-Backbone interact. energy: 0.755 local terms energy: -187.967221 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -45.700 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: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -511.061620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.061620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.693599 (E_RNA) where: Base-Base interactions energy: -330.543 where: short stacking energy: -157.120 Base-Backbone interact. energy: -0.101 local terms energy: -181.049532 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -49.633 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: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -468.897695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.897695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.418410 (E_RNA) where: Base-Base interactions energy: -298.635 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.276 local terms energy: -170.507270 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -449.295135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.295135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.580193 (E_RNA) where: Base-Base interactions energy: -292.810 where: short stacking energy: -134.416 Base-Backbone interact. energy: -0.457 local terms energy: -156.313232 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -438.047678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.047678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.533726 (E_RNA) where: Base-Base interactions energy: -291.403 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.201 local terms energy: -146.930481 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -410.934148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.934148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.753049 (E_RNA) where: Base-Base interactions energy: -266.544 where: short stacking energy: -126.374 Base-Backbone interact. energy: 3.468 local terms energy: -148.676687 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.819 (S_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: 285 Temperature: 1.200000 Total energy: -417.965364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.965364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.131504 (E_RNA) where: Base-Base interactions energy: -267.244 where: short stacking energy: -127.959 Base-Backbone interact. energy: -0.390 local terms energy: -150.497766 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -386.455345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.455345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.976404 (E_RNA) where: Base-Base interactions energy: -233.622 where: short stacking energy: -103.272 Base-Backbone interact. energy: -0.441 local terms energy: -152.913526 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -26.935 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: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -385.223653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.223653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.255022 (E_RNA) where: Base-Base interactions energy: -253.868 where: short stacking energy: -106.114 Base-Backbone interact. energy: -0.236 local terms energy: -131.150860 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -26.640 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: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -374.758583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.758583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.162615 (E_RNA) where: Base-Base interactions energy: -254.965 where: short stacking energy: -103.002 Base-Backbone interact. energy: 1.805 local terms energy: -122.002665 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -24.587 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: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -520.351263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.351263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.451918 (E_RNA) where: Base-Base interactions energy: -332.769 where: short stacking energy: -157.386 Base-Backbone interact. energy: -0.390 local terms energy: -187.293608 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -495.994538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.994538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.282367 (E_RNA) where: Base-Base interactions energy: -326.116 where: short stacking energy: -167.043 Base-Backbone interact. energy: -0.022 local terms energy: -170.144191 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -446.951696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.951696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.813443 (E_RNA) where: Base-Base interactions energy: -290.485 where: short stacking energy: -140.084 Base-Backbone interact. energy: -0.099 local terms energy: -157.229593 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -36.181 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: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -424.572664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.572664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.975578 (E_RNA) where: Base-Base interactions energy: -278.896 where: short stacking energy: -128.149 Base-Backbone interact. energy: -0.065 local terms energy: -146.014488 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -442.884091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.884091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.169909 (E_RNA) where: Base-Base interactions energy: -285.193 where: short stacking energy: -132.907 Base-Backbone interact. energy: -0.239 local terms energy: -157.738212 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -407.961770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.961770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.425438 (E_RNA) where: Base-Base interactions energy: -265.596 where: short stacking energy: -118.335 Base-Backbone interact. energy: -0.527 local terms energy: -142.302263 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -417.108420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.108420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.108218 (E_RNA) where: Base-Base interactions energy: -268.436 where: short stacking energy: -126.115 Base-Backbone interact. energy: -0.943 local terms energy: -148.728827 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -35.178 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: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -408.584642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.584642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.047210 (E_RNA) where: Base-Base interactions energy: -260.487 where: short stacking energy: -124.882 Base-Backbone interact. energy: -0.495 local terms energy: -149.065912 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -382.468564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.468564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.577196 (E_RNA) where: Base-Base interactions energy: -252.716 where: short stacking energy: -110.037 Base-Backbone interact. energy: 1.967 local terms energy: -131.828046 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -356.264815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.264815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.065518 (E_RNA) where: Base-Base interactions energy: -238.654 where: short stacking energy: -100.496 Base-Backbone interact. energy: 0.366 local terms energy: -118.777580 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -521.426052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.426052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.762955 (E_RNA) where: Base-Base interactions energy: -350.994 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.072 local terms energy: -170.696896 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -473.912204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.912204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.354706 (E_RNA) where: Base-Base interactions energy: -298.482 where: short stacking energy: -150.206 Base-Backbone interact. energy: -0.142 local terms energy: -175.730645 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -498.398779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.398779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.770768 (E_RNA) where: Base-Base interactions energy: -332.991 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.004 local terms energy: -165.775546 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -457.426741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.426741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.917424 (E_RNA) where: Base-Base interactions energy: -289.692 where: short stacking energy: -147.856 Base-Backbone interact. energy: 0.141 local terms energy: -168.366626 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -436.522317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.522317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.782466 (E_RNA) where: Base-Base interactions energy: -287.720 where: short stacking energy: -143.272 Base-Backbone interact. energy: -0.061 local terms energy: -149.000837 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -40.546 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: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -429.336396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.336396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.023425 (E_RNA) where: Base-Base interactions energy: -277.715 where: short stacking energy: -133.256 Base-Backbone interact. energy: -0.206 local terms energy: -152.102223 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -40.502 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: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -407.924487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.924487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.630986 (E_RNA) where: Base-Base interactions energy: -261.424 where: short stacking energy: -119.853 Base-Backbone interact. energy: -0.472 local terms energy: -146.734930 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -402.695501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.695501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.117234 (E_RNA) where: Base-Base interactions energy: -268.728 where: short stacking energy: -108.146 Base-Backbone interact. energy: -0.915 local terms energy: -133.474015 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -27.754 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: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -395.550888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.550888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.147821 (E_RNA) where: Base-Base interactions energy: -256.555 where: short stacking energy: -126.239 Base-Backbone interact. energy: 0.046 local terms energy: -139.638317 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -32.258 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: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -346.186157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.186157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.707803 (E_RNA) where: Base-Base interactions energy: -230.318 where: short stacking energy: -100.473 Base-Backbone interact. energy: -0.413 local terms energy: -115.976633 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -507.185694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.185694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.516588 (E_RNA) where: Base-Base interactions energy: -339.308 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.010 local terms energy: -168.198465 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -469.579091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.579091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.987485 (E_RNA) where: Base-Base interactions energy: -296.724 where: short stacking energy: -145.265 Base-Backbone interact. energy: -0.106 local terms energy: -173.157785 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -496.978116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.978116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.588364 (E_RNA) where: Base-Base interactions energy: -334.469 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.167 local terms energy: -162.951773 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -43.675 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: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -487.016979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.016979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.382463 (E_RNA) where: Base-Base interactions energy: -313.704 where: short stacking energy: -150.981 Base-Backbone interact. energy: -0.280 local terms energy: -173.398401 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -42.342 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: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -435.849800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.849800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.172136 (E_RNA) where: Base-Base interactions energy: -276.700 where: short stacking energy: -131.750 Base-Backbone interact. energy: -0.098 local terms energy: -159.374045 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -427.439851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.439851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.657118 (E_RNA) where: Base-Base interactions energy: -276.221 where: short stacking energy: -111.857 Base-Backbone interact. energy: 0.617 local terms energy: -152.052631 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -400.608376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.608376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.120306 (E_RNA) where: Base-Base interactions energy: -260.600 where: short stacking energy: -124.766 Base-Backbone interact. energy: 0.566 local terms energy: -141.086281 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -419.115673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.115673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.482285 (E_RNA) where: Base-Base interactions energy: -275.254 where: short stacking energy: -129.795 Base-Backbone interact. energy: 0.477 local terms energy: -144.705564 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -40.477 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: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -382.203727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.203727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.398473 (E_RNA) where: Base-Base interactions energy: -246.648 where: short stacking energy: -105.743 Base-Backbone interact. energy: 0.718 local terms energy: -136.468665 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -35.069 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: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -366.985748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.985748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.648723 (E_RNA) where: Base-Base interactions energy: -248.490 where: short stacking energy: -105.799 Base-Backbone interact. energy: -0.069 local terms energy: -119.089835 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -516.585391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.585391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.052767 (E_RNA) where: Base-Base interactions energy: -342.939 where: short stacking energy: -162.555 Base-Backbone interact. energy: 0.346 local terms energy: -174.460300 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -480.399617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.399617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.690626 (E_RNA) where: Base-Base interactions energy: -308.235 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.107 local terms energy: -172.348697 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -495.368448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.368448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.531459 (E_RNA) where: Base-Base interactions energy: -329.456 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.051 local terms energy: -166.023647 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -497.520043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.520043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.242625 (E_RNA) where: Base-Base interactions energy: -329.331 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.098 local terms energy: -168.813642 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -462.649339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.649339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.130429 (E_RNA) where: Base-Base interactions energy: -313.759 where: short stacking energy: -145.137 Base-Backbone interact. energy: -0.414 local terms energy: -148.957196 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -43.224 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: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -436.677359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.677359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.723159 (E_RNA) where: Base-Base interactions energy: -274.256 where: short stacking energy: -124.917 Base-Backbone interact. energy: -0.061 local terms energy: -162.406034 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -414.866545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.866545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.175420 (E_RNA) where: Base-Base interactions energy: -267.091 where: short stacking energy: -114.849 Base-Backbone interact. energy: -0.187 local terms energy: -147.897552 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -34.553 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: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -388.280604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.280604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.523453 (E_RNA) where: Base-Base interactions energy: -261.259 where: short stacking energy: -111.586 Base-Backbone interact. energy: 1.009 local terms energy: -128.273416 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -381.717948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.717948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.291094 (E_RNA) where: Base-Base interactions energy: -251.938 where: short stacking energy: -109.491 Base-Backbone interact. energy: 1.584 local terms energy: -131.937341 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -350.873013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.873013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.643892 (E_RNA) where: Base-Base interactions energy: -223.707 where: short stacking energy: -106.076 Base-Backbone interact. energy: -0.073 local terms energy: -127.863739 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -506.762468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.762468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.154972 (E_RNA) where: Base-Base interactions energy: -338.631 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.117 local terms energy: -168.407483 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -496.001991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.001991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.086796 (E_RNA) where: Base-Base interactions energy: -328.898 where: short stacking energy: -149.326 Base-Backbone interact. energy: -0.513 local terms energy: -166.675284 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -492.994210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.994210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.522881 (E_RNA) where: Base-Base interactions energy: -328.505 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.044 local terms energy: -164.973939 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -485.436561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.436561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.193417 (E_RNA) where: Base-Base interactions energy: -315.464 where: short stacking energy: -153.104 Base-Backbone interact. energy: -0.115 local terms energy: -170.614243 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -435.290989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.290989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.477250 (E_RNA) where: Base-Base interactions energy: -268.030 where: short stacking energy: -127.197 Base-Backbone interact. energy: -0.063 local terms energy: -168.384236 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 1.186 (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: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -414.212878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.212878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.644435 (E_RNA) where: Base-Base interactions energy: -276.699 where: short stacking energy: -132.822 Base-Backbone interact. energy: -0.373 local terms energy: -137.573130 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -402.271223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.271223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.693604 (E_RNA) where: Base-Base interactions energy: -265.391 where: short stacking energy: -113.669 Base-Backbone interact. energy: -0.778 local terms energy: -136.524976 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -380.874399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.874399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.371638 (E_RNA) where: Base-Base interactions energy: -246.967 where: short stacking energy: -107.746 Base-Backbone interact. energy: -0.374 local terms energy: -135.031380 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -372.839284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.839284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.929643 (E_RNA) where: Base-Base interactions energy: -241.196 where: short stacking energy: -107.404 Base-Backbone interact. energy: -0.837 local terms energy: -130.896659 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -28.805 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: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -371.609792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.609792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.731033 (E_RNA) where: Base-Base interactions energy: -247.377 where: short stacking energy: -106.228 Base-Backbone interact. energy: -0.290 local terms energy: -124.064012 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -24.617 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: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -517.597603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.597603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.869181 (E_RNA) where: Base-Base interactions energy: -338.944 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.083 local terms energy: -178.841838 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -501.738760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.738760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.134271 (E_RNA) where: Base-Base interactions energy: -322.264 where: short stacking energy: -151.810 Base-Backbone interact. energy: -0.016 local terms energy: -179.854538 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.814 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: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -499.631686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.631686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.224866 (E_RNA) where: Base-Base interactions energy: -331.274 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.141 local terms energy: -168.809487 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -475.510095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.510095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.655298 (E_RNA) where: Base-Base interactions energy: -313.549 where: short stacking energy: -144.781 Base-Backbone interact. energy: 0.019 local terms energy: -162.125495 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -429.618664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.618664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.124071 (E_RNA) where: Base-Base interactions energy: -270.800 where: short stacking energy: -117.371 Base-Backbone interact. energy: 0.008 local terms energy: -159.332465 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -35.849 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: 291 Temperature: 1.150000 Total energy: -405.001001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.001001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.477305 (E_RNA) where: Base-Base interactions energy: -257.946 where: short stacking energy: -120.252 Base-Backbone interact. energy: -0.515 local terms energy: -147.016420 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -409.018395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.018395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.571755 (E_RNA) where: Base-Base interactions energy: -257.515 where: short stacking energy: -114.617 Base-Backbone interact. energy: -0.746 local terms energy: -151.310782 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -398.952107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.952107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.581207 (E_RNA) where: Base-Base interactions energy: -260.069 where: short stacking energy: -122.888 Base-Backbone interact. energy: 2.310 local terms energy: -141.822103 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -375.548916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.548916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.102092 (E_RNA) where: Base-Base interactions energy: -255.056 where: short stacking energy: -114.267 Base-Backbone interact. energy: -0.448 local terms energy: -120.597919 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -367.455032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.455032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.826259 (E_RNA) where: Base-Base interactions energy: -231.430 where: short stacking energy: -100.583 Base-Backbone interact. energy: -0.213 local terms energy: -137.183771 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -513.875938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.875938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.204302 (E_RNA) where: Base-Base interactions energy: -338.939 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.121 local terms energy: -175.144475 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -50.031 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: 292 Temperature: 0.950000 Total energy: -494.040198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.040198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.510746 (E_RNA) where: Base-Base interactions energy: -324.366 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.085 local terms energy: -170.059871 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -466.344489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.344489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.876453 (E_RNA) where: Base-Base interactions energy: -313.728 where: short stacking energy: -144.677 Base-Backbone interact. energy: -0.017 local terms energy: -153.131376 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -453.494570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.494570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.001201 (E_RNA) where: Base-Base interactions energy: -281.512 where: short stacking energy: -131.406 Base-Backbone interact. energy: -0.735 local terms energy: -171.754618 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -426.947912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.947912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.744334 (E_RNA) where: Base-Base interactions energy: -285.421 where: short stacking energy: -128.521 Base-Backbone interact. energy: 0.278 local terms energy: -142.602012 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -37.055 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: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -411.862935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.862935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.281253 (E_RNA) where: Base-Base interactions energy: -267.565 where: short stacking energy: -128.800 Base-Backbone interact. energy: -0.808 local terms energy: -143.908260 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -420.446822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.446822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.906273 (E_RNA) where: Base-Base interactions energy: -264.052 where: short stacking energy: -120.936 Base-Backbone interact. energy: -1.330 local terms energy: -155.524458 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -392.666251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.666251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.791391 (E_RNA) where: Base-Base interactions energy: -254.855 where: short stacking energy: -120.874 Base-Backbone interact. energy: 0.164 local terms energy: -138.101299 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -33.259 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: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -386.043689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.043689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.239616 (E_RNA) where: Base-Base interactions energy: -254.535 where: short stacking energy: -114.838 Base-Backbone interact. energy: -0.186 local terms energy: -131.518687 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -370.258497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.258497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.791965 (E_RNA) where: Base-Base interactions energy: -232.238 where: short stacking energy: -101.238 Base-Backbone interact. energy: 1.196 local terms energy: -139.749425 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -518.115856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.115856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.499716 (E_RNA) where: Base-Base interactions energy: -347.038 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.175 local terms energy: -171.286822 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -48.430 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: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -497.166797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.166797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.876090 (E_RNA) where: Base-Base interactions energy: -323.301 where: short stacking energy: -145.364 Base-Backbone interact. energy: 0.310 local terms energy: -174.885558 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -45.247 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: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -479.808737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.808737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.937948 (E_RNA) where: Base-Base interactions energy: -311.712 where: short stacking energy: -157.163 Base-Backbone interact. energy: -0.932 local terms energy: -167.294070 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -451.822215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.822215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.889890 (E_RNA) where: Base-Base interactions energy: -301.320 where: short stacking energy: -134.186 Base-Backbone interact. energy: -0.428 local terms energy: -150.141253 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -37.009 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: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -436.882936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.882936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.409680 (E_RNA) where: Base-Base interactions energy: -287.738 where: short stacking energy: -137.762 Base-Backbone interact. energy: -0.641 local terms energy: -149.030507 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -419.143473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.143473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.442742 (E_RNA) where: Base-Base interactions energy: -267.569 where: short stacking energy: -131.017 Base-Backbone interact. energy: -0.108 local terms energy: -151.766548 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -405.295860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.295860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.842499 (E_RNA) where: Base-Base interactions energy: -267.855 where: short stacking energy: -122.586 Base-Backbone interact. energy: -0.442 local terms energy: -137.544864 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -39.992 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: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -403.973934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.973934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.738282 (E_RNA) where: Base-Base interactions energy: -256.093 where: short stacking energy: -116.345 Base-Backbone interact. energy: -0.055 local terms energy: -148.589505 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -370.242420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.242420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.738702 (E_RNA) where: Base-Base interactions energy: -234.159 where: short stacking energy: -100.664 Base-Backbone interact. energy: -0.213 local terms energy: -136.367434 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -352.193985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.193985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.616770 (E_RNA) where: Base-Base interactions energy: -225.135 where: short stacking energy: -94.712 Base-Backbone interact. energy: -0.488 local terms energy: -126.993708 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -20.200 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: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -531.691133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.691133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.051239 (E_RNA) where: Base-Base interactions energy: -359.256 where: short stacking energy: -172.858 Base-Backbone interact. energy: -0.642 local terms energy: -172.153107 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -51.392 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: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -496.127459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.127459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.550574 (E_RNA) where: Base-Base interactions energy: -324.659 where: short stacking energy: -139.181 Base-Backbone interact. energy: -0.593 local terms energy: -171.298016 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -487.967319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.967319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.287933 (E_RNA) where: Base-Base interactions energy: -321.135 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.704 local terms energy: -166.449033 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -439.129368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.129368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.063214 (E_RNA) where: Base-Base interactions energy: -275.030 where: short stacking energy: -126.682 Base-Backbone interact. energy: -0.485 local terms energy: -164.547931 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -431.213782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.213782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.660007 (E_RNA) where: Base-Base interactions energy: -274.999 where: short stacking energy: -123.074 Base-Backbone interact. energy: 0.665 local terms energy: -157.326282 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -38.546 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: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -428.869631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.869631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.563998 (E_RNA) where: Base-Base interactions energy: -262.908 where: short stacking energy: -117.022 Base-Backbone interact. energy: -0.245 local terms energy: -166.410938 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -35.311 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: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -411.326089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.326089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.138452 (E_RNA) where: Base-Base interactions energy: -266.393 where: short stacking energy: -124.430 Base-Backbone interact. energy: -0.229 local terms energy: -145.516393 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -376.311731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.311731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.740514 (E_RNA) where: Base-Base interactions energy: -235.453 where: short stacking energy: -104.745 Base-Backbone interact. energy: -1.053 local terms energy: -140.234412 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -24.259 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: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -367.034352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.034352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.576490 (E_RNA) where: Base-Base interactions energy: -226.007 where: short stacking energy: -93.646 Base-Backbone interact. energy: -0.248 local terms energy: -141.322002 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -28.059 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: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -360.192062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.192062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.873195 (E_RNA) where: Base-Base interactions energy: -225.043 where: short stacking energy: -95.150 Base-Backbone interact. energy: -0.081 local terms energy: -135.748389 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -27.126 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -520.092324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.092324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.340489 (E_RNA) where: Base-Base interactions energy: -338.936 where: short stacking energy: -177.068 Base-Backbone interact. energy: -0.460 local terms energy: -180.944460 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -54.726 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -500.458446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.458446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.894790 (E_RNA) where: Base-Base interactions energy: -327.857 where: short stacking energy: -145.832 Base-Backbone interact. energy: -0.290 local terms energy: -172.748133 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -474.291530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.291530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.459913 (E_RNA) where: Base-Base interactions energy: -307.328 where: short stacking energy: -137.633 Base-Backbone interact. energy: -0.178 local terms energy: -166.954655 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -456.157108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.157108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.705032 (E_RNA) where: Base-Base interactions energy: -295.150 where: short stacking energy: -147.952 Base-Backbone interact. energy: -0.215 local terms energy: -161.340263 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -432.891485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.891485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.449030 (E_RNA) where: Base-Base interactions energy: -270.606 where: short stacking energy: -126.719 Base-Backbone interact. energy: -0.028 local terms energy: -162.815297 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -449.164232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.164232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.188100 (E_RNA) where: Base-Base interactions energy: -293.568 where: short stacking energy: -141.697 Base-Backbone interact. energy: -0.678 local terms energy: -154.942779 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -388.617035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.617035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.817750 (E_RNA) where: Base-Base interactions energy: -261.266 where: short stacking energy: -110.668 Base-Backbone interact. energy: -0.210 local terms energy: -127.342300 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -29.071 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: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -378.516536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.516536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.910227 (E_RNA) where: Base-Base interactions energy: -248.992 where: short stacking energy: -117.288 Base-Backbone interact. energy: -0.839 local terms energy: -129.078946 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -375.546133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.546133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.645738 (E_RNA) where: Base-Base interactions energy: -244.220 where: short stacking energy: -102.983 Base-Backbone interact. energy: -0.606 local terms energy: -131.820179 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -30.470 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: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -371.860981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.860981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.404855 (E_RNA) where: Base-Base interactions energy: -241.479 where: short stacking energy: -109.960 Base-Backbone interact. energy: -0.171 local terms energy: -130.755643 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -514.926570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.926570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.414941 (E_RNA) where: Base-Base interactions energy: -337.505 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.069 local terms energy: -177.841115 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -50.818 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: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -483.201629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.201629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.519867 (E_RNA) where: Base-Base interactions energy: -314.078 where: short stacking energy: -141.928 Base-Backbone interact. energy: -0.507 local terms energy: -168.935006 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -481.684109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.684109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.130879 (E_RNA) where: Base-Base interactions energy: -312.117 where: short stacking energy: -154.472 Base-Backbone interact. energy: 0.620 local terms energy: -170.633924 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -48.616 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: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -467.623252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.623252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.865095 (E_RNA) where: Base-Base interactions energy: -300.439 where: short stacking energy: -136.590 Base-Backbone interact. energy: -0.701 local terms energy: -166.725355 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -438.828888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.828888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.057747 (E_RNA) where: Base-Base interactions energy: -274.873 where: short stacking energy: -122.225 Base-Backbone interact. energy: -0.070 local terms energy: -164.115474 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -428.353609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.353609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.721784 (E_RNA) where: Base-Base interactions energy: -281.819 where: short stacking energy: -133.063 Base-Backbone interact. energy: 0.803 local terms energy: -147.705273 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -35.223 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: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -408.784897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.784897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.108847 (E_RNA) where: Base-Base interactions energy: -254.926 where: short stacking energy: -124.835 Base-Backbone interact. energy: -0.281 local terms energy: -153.902714 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -377.023877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.023877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.232561 (E_RNA) where: Base-Base interactions energy: -240.397 where: short stacking energy: -108.339 Base-Backbone interact. energy: -0.519 local terms energy: -136.316699 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -34.380 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: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -397.397619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.397619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.754788 (E_RNA) where: Base-Base interactions energy: -260.370 where: short stacking energy: -118.191 Base-Backbone interact. energy: -0.384 local terms energy: -137.001725 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -33.073 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: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -394.271275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.271275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.395310 (E_RNA) where: Base-Base interactions energy: -243.111 where: short stacking energy: -104.432 Base-Backbone interact. energy: 0.586 local terms energy: -151.870528 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -33.093 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: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -521.494426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.494426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.681650 (E_RNA) where: Base-Base interactions energy: -344.878 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.189 local terms energy: -176.614556 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -501.404732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.404732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.105953 (E_RNA) where: Base-Base interactions energy: -333.815 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.202 local terms energy: -168.089456 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -501.850875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.850875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.533173 (E_RNA) where: Base-Base interactions energy: -326.136 where: short stacking energy: -147.036 Base-Backbone interact. energy: -0.067 local terms energy: -176.329539 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -41.603 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: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -455.086309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.086309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.479043 (E_RNA) where: Base-Base interactions energy: -295.970 where: short stacking energy: -144.770 Base-Backbone interact. energy: 0.269 local terms energy: -159.778327 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -465.618592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.618592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.970191 (E_RNA) where: Base-Base interactions energy: -322.754 where: short stacking energy: -134.547 Base-Backbone interact. energy: 0.376 local terms energy: -143.592105 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -415.355083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.355083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.006783 (E_RNA) where: Base-Base interactions energy: -266.993 where: short stacking energy: -120.797 Base-Backbone interact. energy: 0.234 local terms energy: -149.248175 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -38.659 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: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -395.197901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.197901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.122232 (E_RNA) where: Base-Base interactions energy: -263.978 where: short stacking energy: -126.135 Base-Backbone interact. energy: -0.375 local terms energy: -131.769358 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -36.935 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: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -420.973705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.973705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.582922 (E_RNA) where: Base-Base interactions energy: -271.977 where: short stacking energy: -129.253 Base-Backbone interact. energy: -0.150 local terms energy: -149.456205 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -33.654 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: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -374.304121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.304121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.432364 (E_RNA) where: Base-Base interactions energy: -243.410 where: short stacking energy: -107.927 Base-Backbone interact. energy: 0.080 local terms energy: -131.101843 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -34.578 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: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -385.487041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.487041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.939620 (E_RNA) where: Base-Base interactions energy: -249.909 where: short stacking energy: -119.700 Base-Backbone interact. energy: -1.185 local terms energy: -134.845745 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -27.328 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: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -525.740509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.740509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.249316 (E_RNA) where: Base-Base interactions energy: -338.320 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.120 local terms energy: -187.809366 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -53.611 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: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -506.500051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.500051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.557371 (E_RNA) where: Base-Base interactions energy: -336.327 where: short stacking energy: -146.924 Base-Backbone interact. energy: -0.618 local terms energy: -169.612875 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -494.591231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.591231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.610628 (E_RNA) where: Base-Base interactions energy: -330.603 where: short stacking energy: -144.230 Base-Backbone interact. energy: -0.049 local terms energy: -163.958805 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -463.342373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.342373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.686374 (E_RNA) where: Base-Base interactions energy: -293.731 where: short stacking energy: -142.291 Base-Backbone interact. energy: -0.127 local terms energy: -169.828646 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -471.262464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.262464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.712195 (E_RNA) where: Base-Base interactions energy: -313.685 where: short stacking energy: -149.034 Base-Backbone interact. energy: 0.126 local terms energy: -158.153793 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -406.643356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.643356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.368340 (E_RNA) where: Base-Base interactions energy: -255.108 where: short stacking energy: -116.151 Base-Backbone interact. energy: 0.334 local terms energy: -152.594555 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -29.736 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: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -413.870838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.870838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.247722 (E_RNA) where: Base-Base interactions energy: -273.595 where: short stacking energy: -128.715 Base-Backbone interact. energy: 0.671 local terms energy: -141.324078 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -391.832730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.832730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.935154 (E_RNA) where: Base-Base interactions energy: -251.778 where: short stacking energy: -102.903 Base-Backbone interact. energy: -0.644 local terms energy: -139.512773 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -29.476 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: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -383.658333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.658333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.740109 (E_RNA) where: Base-Base interactions energy: -251.643 where: short stacking energy: -118.883 Base-Backbone interact. energy: 0.065 local terms energy: -132.162406 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -32.558 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: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -382.226660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.226660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.704409 (E_RNA) where: Base-Base interactions energy: -238.574 where: short stacking energy: -105.872 Base-Backbone interact. energy: -0.985 local terms energy: -143.145091 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -35.965 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: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -515.793538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.793538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.962553 (E_RNA) where: Base-Base interactions energy: -335.862 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.606 local terms energy: -179.495362 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -51.605 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: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -528.775149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.775149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.872966 (E_RNA) where: Base-Base interactions energy: -345.151 where: short stacking energy: -166.387 Base-Backbone interact. energy: 0.308 local terms energy: -184.030160 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -50.416 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: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -483.957023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.957023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.579557 (E_RNA) where: Base-Base interactions energy: -313.155 where: short stacking energy: -150.716 Base-Backbone interact. energy: -1.076 local terms energy: -170.348408 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -475.989912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.989912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.392568 (E_RNA) where: Base-Base interactions energy: -311.937 where: short stacking energy: -144.675 Base-Backbone interact. energy: -0.568 local terms energy: -163.887227 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -447.091124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.091124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.399607 (E_RNA) where: Base-Base interactions energy: -290.439 where: short stacking energy: -141.819 Base-Backbone interact. energy: 2.983 local terms energy: -159.943465 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -441.682869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.682869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.189461 (E_RNA) where: Base-Base interactions energy: -294.914 where: short stacking energy: -130.226 Base-Backbone interact. energy: 1.036 local terms energy: -148.311864 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -409.542690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.542690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.618164 (E_RNA) where: Base-Base interactions energy: -266.373 where: short stacking energy: -122.448 Base-Backbone interact. energy: -0.230 local terms energy: -143.015227 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -33.177 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: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -392.658743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.658743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.894819 (E_RNA) where: Base-Base interactions energy: -271.692 where: short stacking energy: -121.202 Base-Backbone interact. energy: -0.643 local terms energy: -120.559220 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -34.374 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: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -359.282878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.282878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.616210 (E_RNA) where: Base-Base interactions energy: -238.708 where: short stacking energy: -99.066 Base-Backbone interact. energy: -0.970 local terms energy: -119.938346 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -377.160758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.160758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.574781 (E_RNA) where: Base-Base interactions energy: -241.521 where: short stacking energy: -104.334 Base-Backbone interact. energy: -1.198 local terms energy: -134.855025 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -522.804674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.804674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.643759 (E_RNA) where: Base-Base interactions energy: -348.475 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.435 local terms energy: -174.733616 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -50.285 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: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -514.726134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.726134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.104290 (E_RNA) where: Base-Base interactions energy: -333.901 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.874 local terms energy: -180.328699 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -486.440340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.440340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.774117 (E_RNA) where: Base-Base interactions energy: -314.988 where: short stacking energy: -152.348 Base-Backbone interact. energy: 2.452 local terms energy: -174.237990 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -44.615 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: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -458.349763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.349763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.809481 (E_RNA) where: Base-Base interactions energy: -296.653 where: short stacking energy: -148.136 Base-Backbone interact. energy: -0.431 local terms energy: -161.726153 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -465.867183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.867183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.335140 (E_RNA) where: Base-Base interactions energy: -297.230 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.008 local terms energy: -169.097554 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -47.968 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: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -430.093834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.093834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.374634 (E_RNA) where: Base-Base interactions energy: -279.383 where: short stacking energy: -140.334 Base-Backbone interact. energy: -0.302 local terms energy: -150.689635 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -407.520406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.520406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.076153 (E_RNA) where: Base-Base interactions energy: -265.809 where: short stacking energy: -126.521 Base-Backbone interact. energy: -0.547 local terms energy: -141.720257 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -39.162 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: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -409.172078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.172078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.518877 (E_RNA) where: Base-Base interactions energy: -255.827 where: short stacking energy: -118.081 Base-Backbone interact. energy: -0.138 local terms energy: -153.553967 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -38.327 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: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -382.365800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.365800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.511176 (E_RNA) where: Base-Base interactions energy: -238.721 where: short stacking energy: -96.866 Base-Backbone interact. energy: -0.632 local terms energy: -143.157746 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -28.919 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: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -362.278115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.278115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.373167 (E_RNA) where: Base-Base interactions energy: -231.083 where: short stacking energy: -95.704 Base-Backbone interact. energy: -0.089 local terms energy: -131.201421 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -27.798 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: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -533.060942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.060942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.239266 (E_RNA) where: Base-Base interactions energy: -355.152 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.102 local terms energy: -177.984479 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -46.120 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: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -489.309934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.309934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.516365 (E_RNA) where: Base-Base interactions energy: -317.961 where: short stacking energy: -145.267 Base-Backbone interact. energy: -0.145 local terms energy: -171.410302 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -39.988 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: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -477.290156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.290156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.609577 (E_RNA) where: Base-Base interactions energy: -320.461 where: short stacking energy: -150.042 Base-Backbone interact. energy: -0.308 local terms energy: -156.841076 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -39.127 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: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -451.760906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.760906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.256791 (E_RNA) where: Base-Base interactions energy: -300.138 where: short stacking energy: -132.276 Base-Backbone interact. energy: -0.024 local terms energy: -152.094523 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -423.775901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.775901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.889899 (E_RNA) where: Base-Base interactions energy: -278.729 where: short stacking energy: -129.354 Base-Backbone interact. energy: -0.359 local terms energy: -144.802091 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -34.298 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: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -424.860648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.860648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.185125 (E_RNA) where: Base-Base interactions energy: -266.386 where: short stacking energy: -127.948 Base-Backbone interact. energy: -0.343 local terms energy: -158.456187 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -419.194014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.194014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.297157 (E_RNA) where: Base-Base interactions energy: -257.693 where: short stacking energy: -110.045 Base-Backbone interact. energy: -0.131 local terms energy: -162.472785 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -32.027 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: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -391.906444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.906444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.320589 (E_RNA) where: Base-Base interactions energy: -259.201 where: short stacking energy: -112.235 Base-Backbone interact. energy: -0.435 local terms energy: -132.684087 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -28.457 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: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -402.007545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.007545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.969541 (E_RNA) where: Base-Base interactions energy: -243.749 where: short stacking energy: -107.578 Base-Backbone interact. energy: -0.682 local terms energy: -158.538285 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -36.491 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: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -348.731840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.731840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.510238 (E_RNA) where: Base-Base interactions energy: -223.209 where: short stacking energy: -95.308 Base-Backbone interact. energy: -0.555 local terms energy: -125.747150 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -526.380336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.380336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.474658 (E_RNA) where: Base-Base interactions energy: -351.566 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.359 local terms energy: -174.550281 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -46.024 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: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -490.724784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.724784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.131264 (E_RNA) where: Base-Base interactions energy: -320.380 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.183 local terms energy: -170.567675 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -494.709492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.709492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.918480 (E_RNA) where: Base-Base interactions energy: -319.766 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.005 local terms energy: -175.147278 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -459.008472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.008472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.264296 (E_RNA) where: Base-Base interactions energy: -300.102 where: short stacking energy: -137.494 Base-Backbone interact. energy: -0.250 local terms energy: -158.912038 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -41.261 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: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -443.043912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.043912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.203989 (E_RNA) where: Base-Base interactions energy: -285.972 where: short stacking energy: -141.457 Base-Backbone interact. energy: 0.137 local terms energy: -157.368733 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -439.068163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.068163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.626996 (E_RNA) where: Base-Base interactions energy: -286.952 where: short stacking energy: -134.884 Base-Backbone interact. energy: -0.102 local terms energy: -152.573618 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -42.529 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: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -416.877248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.877248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.313397 (E_RNA) where: Base-Base interactions energy: -275.800 where: short stacking energy: -128.833 Base-Backbone interact. energy: -0.109 local terms energy: -141.404758 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -389.675922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.675922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.887673 (E_RNA) where: Base-Base interactions energy: -251.410 where: short stacking energy: -104.032 Base-Backbone interact. energy: -0.184 local terms energy: -138.293715 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -365.328176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.328176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.523353 (E_RNA) where: Base-Base interactions energy: -233.227 where: short stacking energy: -109.343 Base-Backbone interact. energy: -0.363 local terms energy: -131.933601 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -28.658 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: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -391.246081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.246081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.517295 (E_RNA) where: Base-Base interactions energy: -265.084 where: short stacking energy: -118.169 Base-Backbone interact. energy: -0.397 local terms energy: -126.036266 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -32.461 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: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -511.912161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.912161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.115894 (E_RNA) where: Base-Base interactions energy: -343.897 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.758 local terms energy: -167.460939 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -44.273 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: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -522.104444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.104444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.557096 (E_RNA) where: Base-Base interactions energy: -340.180 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.693 local terms energy: -181.683216 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -478.336939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.336939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.546160 (E_RNA) where: Base-Base interactions energy: -314.934 where: short stacking energy: -154.718 Base-Backbone interact. energy: 1.504 local terms energy: -165.116417 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -478.146860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.146860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.616240 (E_RNA) where: Base-Base interactions energy: -311.658 where: short stacking energy: -157.702 Base-Backbone interact. energy: -1.165 local terms energy: -165.792866 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -425.562367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.562367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.675079 (E_RNA) where: Base-Base interactions energy: -269.619 where: short stacking energy: -128.913 Base-Backbone interact. energy: 0.212 local terms energy: -156.268380 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -419.222686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.222686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.422212 (E_RNA) where: Base-Base interactions energy: -268.114 where: short stacking energy: -118.607 Base-Backbone interact. energy: -0.430 local terms energy: -150.878208 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -410.726232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.726232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.259480 (E_RNA) where: Base-Base interactions energy: -272.438 where: short stacking energy: -128.260 Base-Backbone interact. energy: 0.040 local terms energy: -139.861481 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -407.949534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.949534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.335837 (E_RNA) where: Base-Base interactions energy: -264.001 where: short stacking energy: -118.396 Base-Backbone interact. energy: -0.053 local terms energy: -144.281871 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -372.537135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.537135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.252021 (E_RNA) where: Base-Base interactions energy: -244.200 where: short stacking energy: -106.813 Base-Backbone interact. energy: -0.564 local terms energy: -128.488290 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -27.830 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: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -384.866833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.866833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.014107 (E_RNA) where: Base-Base interactions energy: -253.611 where: short stacking energy: -109.284 Base-Backbone interact. energy: -0.425 local terms energy: -130.978124 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -30.785 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: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -516.697077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.697077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.335397 (E_RNA) where: Base-Base interactions energy: -335.161 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.197 local terms energy: -181.977406 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -49.653 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: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -507.530608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.530608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.886946 (E_RNA) where: Base-Base interactions energy: -339.542 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.240 local terms energy: -168.104802 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -474.924646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.924646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.064725 (E_RNA) where: Base-Base interactions energy: -308.295 where: short stacking energy: -139.700 Base-Backbone interact. energy: -0.078 local terms energy: -166.692159 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -457.468055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.468055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.624975 (E_RNA) where: Base-Base interactions energy: -292.740 where: short stacking energy: -139.213 Base-Backbone interact. energy: 0.108 local terms energy: -164.992028 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -425.011935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.011935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.348071 (E_RNA) where: Base-Base interactions energy: -273.976 where: short stacking energy: -130.199 Base-Backbone interact. energy: -0.255 local terms energy: -151.116728 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -33.139 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: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -415.356904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.356904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.964476 (E_RNA) where: Base-Base interactions energy: -259.632 where: short stacking energy: -122.162 Base-Backbone interact. energy: -0.054 local terms energy: -156.278536 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -396.697108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.697108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.159241 (E_RNA) where: Base-Base interactions energy: -256.169 where: short stacking energy: -111.378 Base-Backbone interact. energy: -0.574 local terms energy: -140.416535 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -386.431020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.431020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.648788 (E_RNA) where: Base-Base interactions energy: -246.774 where: short stacking energy: -110.688 Base-Backbone interact. energy: -0.126 local terms energy: -139.749616 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -380.519725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.519725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.244965 (E_RNA) where: Base-Base interactions energy: -254.625 where: short stacking energy: -116.794 Base-Backbone interact. energy: -0.153 local terms energy: -126.467066 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -37.948 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: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -381.673595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.673595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.942718 (E_RNA) where: Base-Base interactions energy: -250.559 where: short stacking energy: -107.327 Base-Backbone interact. energy: -0.172 local terms energy: -131.211576 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -29.452 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: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -514.663975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.663975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.845864 (E_RNA) where: Base-Base interactions energy: -332.878 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.088 local terms energy: -181.879685 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -501.616346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.616346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.141668 (E_RNA) where: Base-Base interactions energy: -335.738 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.848 local terms energy: -165.555724 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -42.602 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: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -501.098695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.098695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.647575 (E_RNA) where: Base-Base interactions energy: -336.013 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.031 local terms energy: -165.603251 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -47.514 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: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -446.107538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.107538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.671519 (E_RNA) where: Base-Base interactions energy: -279.566 where: short stacking energy: -135.542 Base-Backbone interact. energy: -0.133 local terms energy: -166.973350 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -431.405144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.405144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.456535 (E_RNA) where: Base-Base interactions energy: -281.805 where: short stacking energy: -128.097 Base-Backbone interact. energy: -0.606 local terms energy: -149.045287 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -33.844 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: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -453.321554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.321554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.517343 (E_RNA) where: Base-Base interactions energy: -303.240 where: short stacking energy: -140.890 Base-Backbone interact. energy: 0.928 local terms energy: -151.205606 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -407.853554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.853554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.955095 (E_RNA) where: Base-Base interactions energy: -262.350 where: short stacking energy: -120.858 Base-Backbone interact. energy: -0.266 local terms energy: -145.339005 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -33.664 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: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -419.351125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.351125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.703724 (E_RNA) where: Base-Base interactions energy: -258.840 where: short stacking energy: -116.016 Base-Backbone interact. energy: -0.358 local terms energy: -160.505301 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -31.366 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: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -380.808313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.808313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.986117 (E_RNA) where: Base-Base interactions energy: -236.318 where: short stacking energy: -104.071 Base-Backbone interact. energy: 0.018 local terms energy: -144.686742 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -29.042 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: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -413.850939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.850939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.383411 (E_RNA) where: Base-Base interactions energy: -265.767 where: short stacking energy: -111.108 Base-Backbone interact. energy: -0.146 local terms energy: -148.471207 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -32.844 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -522.036309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.036309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.414583 (E_RNA) where: Base-Base interactions energy: -340.711 where: short stacking energy: -155.230 Base-Backbone interact. energy: -0.473 local terms energy: -181.230813 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -48.303 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: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -511.524730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.524730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.996386 (E_RNA) where: Base-Base interactions energy: -333.169 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.074 local terms energy: -178.753029 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -45.506 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: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -502.060637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.060637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.246538 (E_RNA) where: Base-Base interactions energy: -340.029 where: short stacking energy: -158.228 Base-Backbone interact. energy: 0.169 local terms energy: -162.385846 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -452.944019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.944019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.083811 (E_RNA) where: Base-Base interactions energy: -295.952 where: short stacking energy: -146.569 Base-Backbone interact. energy: -0.074 local terms energy: -157.057389 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -435.350747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.350747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.730607 (E_RNA) where: Base-Base interactions energy: -279.455 where: short stacking energy: -140.294 Base-Backbone interact. energy: -0.044 local terms energy: -156.231517 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -419.079761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.079761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.681476 (E_RNA) where: Base-Base interactions energy: -266.938 where: short stacking energy: -129.386 Base-Backbone interact. energy: -0.159 local terms energy: -152.585062 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -422.471847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.471847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.130326 (E_RNA) where: Base-Base interactions energy: -274.618 where: short stacking energy: -129.520 Base-Backbone interact. energy: -0.206 local terms energy: -148.305991 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -39.817 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: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -409.046905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.046905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.260099 (E_RNA) where: Base-Base interactions energy: -277.575 where: short stacking energy: -128.929 Base-Backbone interact. energy: -0.175 local terms energy: -131.510276 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -386.559554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.559554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.783665 (E_RNA) where: Base-Base interactions energy: -243.727 where: short stacking energy: -117.727 Base-Backbone interact. energy: -0.508 local terms energy: -143.548799 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -31.630 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: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -373.359632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.359632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.895499 (E_RNA) where: Base-Base interactions energy: -246.306 where: short stacking energy: -103.829 Base-Backbone interact. energy: -0.305 local terms energy: -127.284615 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -531.590820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.590820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.382185 (E_RNA) where: Base-Base interactions energy: -348.189 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.655 local terms energy: -183.537497 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -504.792692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.792692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.720460 (E_RNA) where: Base-Base interactions energy: -326.111 where: short stacking energy: -144.676 Base-Backbone interact. energy: -0.038 local terms energy: -179.571091 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -44.929 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: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -486.905729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.905729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.455731 (E_RNA) where: Base-Base interactions energy: -320.392 where: short stacking energy: -144.497 Base-Backbone interact. energy: -0.436 local terms energy: -166.628189 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -43.860 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: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -428.602792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.602792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.122420 (E_RNA) where: Base-Base interactions energy: -274.430 where: short stacking energy: -133.989 Base-Backbone interact. energy: -0.139 local terms energy: -154.553099 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -34.830 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: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -445.091000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.091000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.424040 (E_RNA) where: Base-Base interactions energy: -294.849 where: short stacking energy: -147.870 Base-Backbone interact. energy: -0.253 local terms energy: -150.322490 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -419.960422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.960422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.021950 (E_RNA) where: Base-Base interactions energy: -252.567 where: short stacking energy: -118.841 Base-Backbone interact. energy: -0.165 local terms energy: -168.290560 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -35.237 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: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -414.341296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.341296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.572606 (E_RNA) where: Base-Base interactions energy: -271.261 where: short stacking energy: -122.850 Base-Backbone interact. energy: -0.236 local terms energy: -143.076326 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -388.572638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.572638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.763886 (E_RNA) where: Base-Base interactions energy: -260.317 where: short stacking energy: -112.937 Base-Backbone interact. energy: -0.823 local terms energy: -127.624049 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -29.974 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: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -396.614497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.614497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.190987 (E_RNA) where: Base-Base interactions energy: -258.064 where: short stacking energy: -118.323 Base-Backbone interact. energy: -0.992 local terms energy: -138.135136 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -359.460284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.460284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.860926 (E_RNA) where: Base-Base interactions energy: -233.496 where: short stacking energy: -98.648 Base-Backbone interact. energy: 2.791 local terms energy: -129.156121 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -24.047 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: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -515.384195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.384195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.699257 (E_RNA) where: Base-Base interactions energy: -336.661 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.758 local terms energy: -178.279604 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -50.116 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: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -506.611672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.611672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.903771 (E_RNA) where: Base-Base interactions energy: -328.585 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.061 local terms energy: -178.257444 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -53.124 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: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -455.904189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.904189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.334323 (E_RNA) where: Base-Base interactions energy: -285.361 where: short stacking energy: -132.882 Base-Backbone interact. energy: -0.206 local terms energy: -170.766907 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -40.209 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: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -478.169863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.169863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.354169 (E_RNA) where: Base-Base interactions energy: -323.833 where: short stacking energy: -148.081 Base-Backbone interact. energy: -0.341 local terms energy: -154.179848 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -455.785509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.785509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.873700 (E_RNA) where: Base-Base interactions energy: -296.788 where: short stacking energy: -136.320 Base-Backbone interact. energy: -0.011 local terms energy: -159.074348 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -429.002742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.002742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.184789 (E_RNA) where: Base-Base interactions energy: -281.613 where: short stacking energy: -121.205 Base-Backbone interact. energy: -0.182 local terms energy: -147.389916 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -430.501262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.501262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.686818 (E_RNA) where: Base-Base interactions energy: -273.817 where: short stacking energy: -130.777 Base-Backbone interact. energy: -0.120 local terms energy: -156.749172 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -399.977195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.977195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.083145 (E_RNA) where: Base-Base interactions energy: -270.241 where: short stacking energy: -128.403 Base-Backbone interact. energy: -0.927 local terms energy: -129.915176 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -26.331 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: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -372.517171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.517171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.559885 (E_RNA) where: Base-Base interactions energy: -244.961 where: short stacking energy: -99.305 Base-Backbone interact. energy: -0.661 local terms energy: -126.937651 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -26.695 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: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -366.369918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.369918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.373016 (E_RNA) where: Base-Base interactions energy: -241.589 where: short stacking energy: -105.496 Base-Backbone interact. energy: -0.369 local terms energy: -125.414303 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: 1.003 (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: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -527.808757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.808757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.044668 (E_RNA) where: Base-Base interactions energy: -347.017 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.218 local terms energy: -180.809702 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -51.746 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: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -507.732781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.732781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.794901 (E_RNA) where: Base-Base interactions energy: -340.310 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.424 local terms energy: -168.061345 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -47.080 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: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -461.147030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.147030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.391977 (E_RNA) where: Base-Base interactions energy: -301.758 where: short stacking energy: -145.061 Base-Backbone interact. energy: -0.281 local terms energy: -159.353492 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -480.604831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.604831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.200479 (E_RNA) where: Base-Base interactions energy: -315.340 where: short stacking energy: -149.733 Base-Backbone interact. energy: -0.183 local terms energy: -165.677509 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -43.574 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: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -470.565815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.565815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.010901 (E_RNA) where: Base-Base interactions energy: -322.521 where: short stacking energy: -146.169 Base-Backbone interact. energy: 1.869 local terms energy: -150.358776 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -425.564904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.564904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.317665 (E_RNA) where: Base-Base interactions energy: -265.487 where: short stacking energy: -122.656 Base-Backbone interact. energy: -0.670 local terms energy: -160.161357 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -34.739 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: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -406.716711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.716711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.584062 (E_RNA) where: Base-Base interactions energy: -255.634 where: short stacking energy: -129.461 Base-Backbone interact. energy: -0.466 local terms energy: -151.483954 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -32.766 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: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -407.019192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.019192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.096145 (E_RNA) where: Base-Base interactions energy: -259.308 where: short stacking energy: -110.864 Base-Backbone interact. energy: -0.065 local terms energy: -148.723919 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -33.759 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: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -379.820568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.820568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.290042 (E_RNA) where: Base-Base interactions energy: -243.291 where: short stacking energy: -109.833 Base-Backbone interact. energy: -0.454 local terms energy: -136.545211 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -381.968818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.968818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.492353 (E_RNA) where: Base-Base interactions energy: -240.534 where: short stacking energy: -100.456 Base-Backbone interact. energy: 0.180 local terms energy: -142.137478 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -28.416 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: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -519.964708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.964708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.004432 (E_RNA) where: Base-Base interactions energy: -336.610 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.216 local terms energy: -183.178936 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.795 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: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -504.165287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.165287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.835395 (E_RNA) where: Base-Base interactions energy: -336.088 where: short stacking energy: -149.641 Base-Backbone interact. energy: -0.302 local terms energy: -168.444920 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -45.121 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: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -493.680727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.680727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.417299 (E_RNA) where: Base-Base interactions energy: -330.943 where: short stacking energy: -145.692 Base-Backbone interact. energy: -0.324 local terms energy: -163.150731 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -42.045 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -464.184439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.184439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.994419 (E_RNA) where: Base-Base interactions energy: -300.064 where: short stacking energy: -151.975 Base-Backbone interact. energy: -0.581 local terms energy: -164.349672 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -43.616 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: 310 Temperature: 1.100000 Total energy: -457.794191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.794191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.322954 (E_RNA) where: Base-Base interactions energy: -303.762 where: short stacking energy: -130.560 Base-Backbone interact. energy: 0.677 local terms energy: -155.237916 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -41.245 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: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -421.948167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.948167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.401023 (E_RNA) where: Base-Base interactions energy: -274.085 where: short stacking energy: -124.553 Base-Backbone interact. energy: 0.618 local terms energy: -148.934921 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -33.073 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: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -399.417435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.417435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.087036 (E_RNA) where: Base-Base interactions energy: -255.716 where: short stacking energy: -115.608 Base-Backbone interact. energy: 0.845 local terms energy: -145.215761 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -38.203 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: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -396.936146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.936146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.209872 (E_RNA) where: Base-Base interactions energy: -262.158 where: short stacking energy: -110.992 Base-Backbone interact. energy: 0.069 local terms energy: -135.121670 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -33.814 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -375.550857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.550857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.857339 (E_RNA) where: Base-Base interactions energy: -245.416 where: short stacking energy: -100.797 Base-Backbone interact. energy: -0.326 local terms energy: -130.115978 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -29.674 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: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -367.290693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.290693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.098936 (E_RNA) where: Base-Base interactions energy: -237.980 where: short stacking energy: -114.853 Base-Backbone interact. energy: -0.098 local terms energy: -130.021164 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -523.089629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.089629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.893973 (E_RNA) where: Base-Base interactions energy: -340.204 where: short stacking energy: -153.934 Base-Backbone interact. energy: -0.269 local terms energy: -183.420252 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -47.578 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: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -504.132585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.132585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.285718 (E_RNA) where: Base-Base interactions energy: -335.637 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.503 local terms energy: -168.145714 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -490.354863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.354863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.731107 (E_RNA) where: Base-Base interactions energy: -315.555 where: short stacking energy: -146.945 Base-Backbone interact. energy: -1.050 local terms energy: -174.126326 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -38.806 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: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -477.015143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.015143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.109793 (E_RNA) where: Base-Base interactions energy: -316.341 where: short stacking energy: -138.357 Base-Backbone interact. energy: -0.627 local terms energy: -160.142098 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -428.486516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.486516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.897835 (E_RNA) where: Base-Base interactions energy: -279.416 where: short stacking energy: -126.247 Base-Backbone interact. energy: -0.031 local terms energy: -149.450922 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -434.551104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.551104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.754260 (E_RNA) where: Base-Base interactions energy: -282.987 where: short stacking energy: -132.020 Base-Backbone interact. energy: -0.262 local terms energy: -151.505534 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -39.840 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: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -411.343804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.343804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.136759 (E_RNA) where: Base-Base interactions energy: -264.987 where: short stacking energy: -114.412 Base-Backbone interact. energy: -0.941 local terms energy: -147.209191 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -30.373 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: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -393.995711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.995711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.797620 (E_RNA) where: Base-Base interactions energy: -239.592 where: short stacking energy: -111.859 Base-Backbone interact. energy: -1.406 local terms energy: -153.799509 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -418.397268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.397268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.803045 (E_RNA) where: Base-Base interactions energy: -278.138 where: short stacking energy: -129.856 Base-Backbone interact. energy: 0.868 local terms energy: -141.532482 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -38.533 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: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -339.805870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.805870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.670382 (E_RNA) where: Base-Base interactions energy: -225.110 where: short stacking energy: -98.147 Base-Backbone interact. energy: 1.387 local terms energy: -116.947340 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -19.666 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: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -529.053111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.053111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.764889 (E_RNA) where: Base-Base interactions energy: -350.941 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.014 local terms energy: -178.809433 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -50.344 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: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -499.670206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.670206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.172602 (E_RNA) where: Base-Base interactions energy: -330.643 where: short stacking energy: -156.977 Base-Backbone interact. energy: 1.028 local terms energy: -170.556962 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -501.520906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.520906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.888392 (E_RNA) where: Base-Base interactions energy: -345.417 where: short stacking energy: -163.962 Base-Backbone interact. energy: 0.716 local terms energy: -157.186700 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -45.358 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: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -473.770054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.770054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.020563 (E_RNA) where: Base-Base interactions energy: -313.582 where: short stacking energy: -142.982 Base-Backbone interact. energy: -0.269 local terms energy: -160.169840 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -440.650703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.650703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.057601 (E_RNA) where: Base-Base interactions energy: -290.256 where: short stacking energy: -137.982 Base-Backbone interact. energy: 2.117 local terms energy: -152.917874 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -43.276 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: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -418.353439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.353439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.420614 (E_RNA) where: Base-Base interactions energy: -266.111 where: short stacking energy: -126.962 Base-Backbone interact. energy: -0.878 local terms energy: -152.431182 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -36.642 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: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -429.407219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.407219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.963556 (E_RNA) where: Base-Base interactions energy: -291.677 where: short stacking energy: -131.625 Base-Backbone interact. energy: -0.224 local terms energy: -138.062828 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -36.100 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: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -402.976647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.976647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.566053 (E_RNA) where: Base-Base interactions energy: -267.974 where: short stacking energy: -117.847 Base-Backbone interact. energy: -0.550 local terms energy: -135.042221 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -31.590 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: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -384.038598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.038598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.572719 (E_RNA) where: Base-Base interactions energy: -253.175 where: short stacking energy: -114.859 Base-Backbone interact. energy: 0.469 local terms energy: -131.867503 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -30.227 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: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -347.962834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.962834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.259481 (E_RNA) where: Base-Base interactions energy: -231.194 where: short stacking energy: -104.515 Base-Backbone interact. energy: -0.489 local terms energy: -117.576764 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -23.783 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: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -527.202285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.202285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.675679 (E_RNA) where: Base-Base interactions energy: -348.756 where: short stacking energy: -173.472 Base-Backbone interact. energy: -0.062 local terms energy: -178.857823 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.623 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: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -512.380565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.380565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.726693 (E_RNA) where: Base-Base interactions energy: -336.750 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.390 local terms energy: -175.586326 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -48.892 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: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -500.074042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.074042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.557469 (E_RNA) where: Base-Base interactions energy: -331.793 where: short stacking energy: -154.419 Base-Backbone interact. energy: 1.114 local terms energy: -169.878543 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -44.598 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: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -449.382828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.382828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.560810 (E_RNA) where: Base-Base interactions energy: -296.212 where: short stacking energy: -141.677 Base-Backbone interact. energy: -0.047 local terms energy: -153.302151 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -448.871386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.871386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.125348 (E_RNA) where: Base-Base interactions energy: -293.216 where: short stacking energy: -126.276 Base-Backbone interact. energy: 0.105 local terms energy: -156.014897 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -422.964542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.964542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.184769 (E_RNA) where: Base-Base interactions energy: -277.693 where: short stacking energy: -132.032 Base-Backbone interact. energy: -0.207 local terms energy: -145.285171 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -407.443397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.443397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.631174 (E_RNA) where: Base-Base interactions energy: -261.530 where: short stacking energy: -122.152 Base-Backbone interact. energy: -0.416 local terms energy: -145.685763 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -30.800 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: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -408.252541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.252541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.837946 (E_RNA) where: Base-Base interactions energy: -268.791 where: short stacking energy: -122.755 Base-Backbone interact. energy: -0.125 local terms energy: -139.921866 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -388.507074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.507074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.736126 (E_RNA) where: Base-Base interactions energy: -255.473 where: short stacking energy: -128.153 Base-Backbone interact. energy: -0.473 local terms energy: -133.790385 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -30.873 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: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -380.990468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.990468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.783003 (E_RNA) where: Base-Base interactions energy: -237.976 where: short stacking energy: -106.279 Base-Backbone interact. energy: -0.094 local terms energy: -143.712817 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -36.457 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: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -519.742522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.742522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.052594 (E_RNA) where: Base-Base interactions energy: -345.880 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.531 local terms energy: -173.641380 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -483.144694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.144694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.208337 (E_RNA) where: Base-Base interactions energy: -322.736 where: short stacking energy: -141.595 Base-Backbone interact. energy: 1.071 local terms energy: -162.543876 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -40.991 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: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -456.258966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.258966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.406958 (E_RNA) where: Base-Base interactions energy: -293.378 where: short stacking energy: -134.886 Base-Backbone interact. energy: -1.044 local terms energy: -161.984543 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -37.789 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: 314 Temperature: 1.050000 Total energy: -479.049425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.049425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.552071 (E_RNA) where: Base-Base interactions energy: -305.150 where: short stacking energy: -152.183 Base-Backbone interact. energy: -0.313 local terms energy: -174.089938 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -441.972684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.972684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.133915 (E_RNA) where: Base-Base interactions energy: -280.706 where: short stacking energy: -138.332 Base-Backbone interact. energy: -0.313 local terms energy: -161.114835 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -440.656910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.656910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.088023 (E_RNA) where: Base-Base interactions energy: -295.924 where: short stacking energy: -123.088 Base-Backbone interact. energy: 1.903 local terms energy: -147.066980 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -425.158766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.158766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.363423 (E_RNA) where: Base-Base interactions energy: -278.615 where: short stacking energy: -118.928 Base-Backbone interact. energy: -0.462 local terms energy: -146.287151 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -392.521732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.521732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.489164 (E_RNA) where: Base-Base interactions energy: -253.844 where: short stacking energy: -113.083 Base-Backbone interact. energy: -0.054 local terms energy: -139.590655 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -390.649221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.649221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.217122 (E_RNA) where: Base-Base interactions energy: -265.426 where: short stacking energy: -126.008 Base-Backbone interact. energy: -0.231 local terms energy: -125.560624 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -37.238 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: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -373.791913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.791913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.081087 (E_RNA) where: Base-Base interactions energy: -247.616 where: short stacking energy: -106.829 Base-Backbone interact. energy: 0.315 local terms energy: -126.779534 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -29.687 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: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -519.362632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.362632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.646600 (E_RNA) where: Base-Base interactions energy: -343.529 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.012 local terms energy: -176.105083 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -50.981 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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -512.003103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.003103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.607404 (E_RNA) where: Base-Base interactions energy: -331.669 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.540 local terms energy: -180.398346 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -50.470 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: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -452.324944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.324944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.531241 (E_RNA) where: Base-Base interactions energy: -285.546 where: short stacking energy: -127.938 Base-Backbone interact. energy: -0.187 local terms energy: -166.798237 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -443.098369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.098369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.430452 (E_RNA) where: Base-Base interactions energy: -275.302 where: short stacking energy: -131.605 Base-Backbone interact. energy: 0.837 local terms energy: -168.964621 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -455.854484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.854484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.564817 (E_RNA) where: Base-Base interactions energy: -300.721 where: short stacking energy: -151.134 Base-Backbone interact. energy: -0.085 local terms energy: -155.758738 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -49.514 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: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -440.473948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.473948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.814811 (E_RNA) where: Base-Base interactions energy: -281.638 where: short stacking energy: -119.271 Base-Backbone interact. energy: -0.187 local terms energy: -158.989611 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -36.834 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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -410.556614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.556614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.683933 (E_RNA) where: Base-Base interactions energy: -264.850 where: short stacking energy: -119.978 Base-Backbone interact. energy: -0.189 local terms energy: -145.644940 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -35.937 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: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -396.595607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.595607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.195341 (E_RNA) where: Base-Base interactions energy: -256.805 where: short stacking energy: -114.611 Base-Backbone interact. energy: 0.590 local terms energy: -140.980092 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -30.309 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: 315 Temperature: 1.300000 Total energy: -389.148846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.148846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.936397 (E_RNA) where: Base-Base interactions energy: -254.422 where: short stacking energy: -116.157 Base-Backbone interact. energy: -0.636 local terms energy: -134.878954 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -355.735280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.735280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.166820 (E_RNA) where: Base-Base interactions energy: -228.741 where: short stacking energy: -96.081 Base-Backbone interact. energy: -1.396 local terms energy: -126.030200 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -519.638058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.638058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.270226 (E_RNA) where: Base-Base interactions energy: -341.556 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.313 local terms energy: -178.400611 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -50.637 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: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -508.671409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.671409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.766915 (E_RNA) where: Base-Base interactions energy: -326.821 where: short stacking energy: -152.313 Base-Backbone interact. energy: -0.008 local terms energy: -181.937778 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -45.994 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: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -449.392684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.392684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.719586 (E_RNA) where: Base-Base interactions energy: -282.132 where: short stacking energy: -137.822 Base-Backbone interact. energy: 0.564 local terms energy: -168.151153 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -455.539065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.539065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.879701 (E_RNA) where: Base-Base interactions energy: -286.899 where: short stacking energy: -136.296 Base-Backbone interact. energy: -0.282 local terms energy: -168.698682 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -47.610 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: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -454.622474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.622474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.254790 (E_RNA) where: Base-Base interactions energy: -295.199 where: short stacking energy: -139.262 Base-Backbone interact. energy: -0.205 local terms energy: -159.851392 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -443.706538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.706538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.984936 (E_RNA) where: Base-Base interactions energy: -294.601 where: short stacking energy: -129.526 Base-Backbone interact. energy: -0.664 local terms energy: -148.719718 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -402.089041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.089041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.387607 (E_RNA) where: Base-Base interactions energy: -266.000 where: short stacking energy: -119.102 Base-Backbone interact. energy: 0.145 local terms energy: -136.532078 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -411.503812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.503812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.572277 (E_RNA) where: Base-Base interactions energy: -273.357 where: short stacking energy: -124.797 Base-Backbone interact. energy: 1.228 local terms energy: -139.443368 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -34.121 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: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -394.089432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.089432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.808237 (E_RNA) where: Base-Base interactions energy: -250.663 where: short stacking energy: -106.064 Base-Backbone interact. energy: -1.178 local terms energy: -142.967604 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -25.912 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: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -361.144399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.144399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.525004 (E_RNA) where: Base-Base interactions energy: -232.195 where: short stacking energy: -96.938 Base-Backbone interact. energy: -0.067 local terms energy: -129.263007 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -23.230 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: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -518.426557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.426557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.952301 (E_RNA) where: Base-Base interactions energy: -335.922 where: short stacking energy: -171.644 Base-Backbone interact. energy: -0.232 local terms energy: -182.798215 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.558 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: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -502.008223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.008223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.463640 (E_RNA) where: Base-Base interactions energy: -338.417 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.513 local terms energy: -163.534075 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -42.732 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: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -457.428911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.428911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.980380 (E_RNA) where: Base-Base interactions energy: -293.086 where: short stacking energy: -142.335 Base-Backbone interact. energy: -0.045 local terms energy: -164.849963 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -45.206 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: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -455.346287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.346287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.641163 (E_RNA) where: Base-Base interactions energy: -284.904 where: short stacking energy: -142.576 Base-Backbone interact. energy: -0.010 local terms energy: -170.726753 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -41.600 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: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -458.357898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.357898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.055826 (E_RNA) where: Base-Base interactions energy: -296.096 where: short stacking energy: -142.702 Base-Backbone interact. energy: 0.256 local terms energy: -163.215093 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -426.631282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.631282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.759802 (E_RNA) where: Base-Base interactions energy: -283.813 where: short stacking energy: -136.936 Base-Backbone interact. energy: 0.055 local terms energy: -143.001651 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -41.220 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: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -424.742812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.742812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.625886 (E_RNA) where: Base-Base interactions energy: -277.916 where: short stacking energy: -127.648 Base-Backbone interact. energy: -0.536 local terms energy: -147.173595 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -396.296246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.296246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.027806 (E_RNA) where: Base-Base interactions energy: -259.588 where: short stacking energy: -124.187 Base-Backbone interact. energy: -0.024 local terms energy: -137.415421 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -35.127 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: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -399.417503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.417503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.868475 (E_RNA) where: Base-Base interactions energy: -262.976 where: short stacking energy: -115.430 Base-Backbone interact. energy: -0.411 local terms energy: -136.481913 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -389.659459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.659459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.344212 (E_RNA) where: Base-Base interactions energy: -249.695 where: short stacking energy: -111.537 Base-Backbone interact. energy: -0.223 local terms energy: -140.425750 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -26.438 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: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -517.190692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.190692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.243608 (E_RNA) where: Base-Base interactions energy: -332.485 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.028 local terms energy: -184.731152 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -44.172 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: 318 Temperature: 0.950000 Total energy: -506.028023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.028023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.189064 (E_RNA) where: Base-Base interactions energy: -330.130 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.022 local terms energy: -176.036195 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -46.406 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: 318 Temperature: 1.000000 Total energy: -458.673016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.673016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.011304 (E_RNA) where: Base-Base interactions energy: -297.439 where: short stacking energy: -146.933 Base-Backbone interact. energy: -0.087 local terms energy: -161.485240 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -43.922 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: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -459.090950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.090950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.171328 (E_RNA) where: Base-Base interactions energy: -297.808 where: short stacking energy: -148.569 Base-Backbone interact. energy: -0.005 local terms energy: -161.358093 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -481.833938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.833938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.987947 (E_RNA) where: Base-Base interactions energy: -317.929 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.017 local terms energy: -164.041327 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -443.738915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.738915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.837308 (E_RNA) where: Base-Base interactions energy: -301.439 where: short stacking energy: -142.738 Base-Backbone interact. energy: 0.012 local terms energy: -142.410812 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -401.677388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.677388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.313857 (E_RNA) where: Base-Base interactions energy: -264.011 where: short stacking energy: -120.088 Base-Backbone interact. energy: 1.440 local terms energy: -139.742806 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -380.290975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.290975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.349909 (E_RNA) where: Base-Base interactions energy: -236.161 where: short stacking energy: -109.043 Base-Backbone interact. energy: -0.520 local terms energy: -143.669270 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -27.914 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: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -394.507769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.507769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.129210 (E_RNA) where: Base-Base interactions energy: -276.665 where: short stacking energy: -121.801 Base-Backbone interact. energy: 2.103 local terms energy: -120.566662 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -378.230745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.230745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.767734 (E_RNA) where: Base-Base interactions energy: -249.202 where: short stacking energy: -112.156 Base-Backbone interact. energy: 2.603 local terms energy: -132.168753 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -519.168322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.168322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.585519 (E_RNA) where: Base-Base interactions energy: -346.985 where: short stacking energy: -159.040 Base-Backbone interact. energy: 0.530 local terms energy: -173.130651 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -482.391476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.391476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.786439 (E_RNA) where: Base-Base interactions energy: -323.135 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.135 local terms energy: -159.516812 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -41.918 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: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -461.364183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.364183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.739473 (E_RNA) where: Base-Base interactions energy: -294.292 where: short stacking energy: -135.465 Base-Backbone interact. energy: 0.008 local terms energy: -167.455593 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -41.572 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: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -500.532216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.532216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.145202 (E_RNA) where: Base-Base interactions energy: -332.983 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.305 local terms energy: -167.857320 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -49.272 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: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -451.859519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.859519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.254828 (E_RNA) where: Base-Base interactions energy: -289.975 where: short stacking energy: -135.381 Base-Backbone interact. energy: 0.277 local terms energy: -162.556566 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -429.144502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.144502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.465186 (E_RNA) where: Base-Base interactions energy: -273.924 where: short stacking energy: -118.021 Base-Backbone interact. energy: -0.044 local terms energy: -155.497586 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -433.166795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.166795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.730588 (E_RNA) where: Base-Base interactions energy: -278.102 where: short stacking energy: -124.693 Base-Backbone interact. energy: -0.213 local terms energy: -155.415790 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -378.224564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.224564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.042479 (E_RNA) where: Base-Base interactions energy: -247.770 where: short stacking energy: -113.160 Base-Backbone interact. energy: -0.584 local terms energy: -130.688559 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -25.021 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: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -355.783225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.783225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.966255 (E_RNA) where: Base-Base interactions energy: -242.076 where: short stacking energy: -105.913 Base-Backbone interact. energy: 2.299 local terms energy: -116.188839 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -365.116413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.116413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.185522 (E_RNA) where: Base-Base interactions energy: -239.307 where: short stacking energy: -94.377 Base-Backbone interact. energy: 2.115 local terms energy: -127.993212 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -517.823384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.823384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.042109 (E_RNA) where: Base-Base interactions energy: -344.282 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.421 local terms energy: -173.338298 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -507.974043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.974043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.258869 (E_RNA) where: Base-Base interactions energy: -320.354 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.009 local terms energy: -187.895524 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -51.336 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: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -519.773329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.773329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.551549 (E_RNA) where: Base-Base interactions energy: -346.027 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.004 local terms energy: -174.520327 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -435.483423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.483423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.924777 (E_RNA) where: Base-Base interactions energy: -285.762 where: short stacking energy: -138.583 Base-Backbone interact. energy: -0.484 local terms energy: -149.678561 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -481.329220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.329220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.483771 (E_RNA) where: Base-Base interactions energy: -316.252 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.030 local terms energy: -165.201885 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -457.224672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.224672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.848763 (E_RNA) where: Base-Base interactions energy: -281.413 where: short stacking energy: -139.014 Base-Backbone interact. energy: -0.384 local terms energy: -176.051843 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -46.586 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: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -419.181682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.181682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.515305 (E_RNA) where: Base-Base interactions energy: -272.800 where: short stacking energy: -122.357 Base-Backbone interact. energy: 0.025 local terms energy: -146.739803 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -43.554 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: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -367.363678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.363678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.252043 (E_RNA) where: Base-Base interactions energy: -234.475 where: short stacking energy: -95.305 Base-Backbone interact. energy: -0.206 local terms energy: -133.570247 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -341.514663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.514663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.641283 (E_RNA) where: Base-Base interactions energy: -221.292 where: short stacking energy: -101.079 Base-Backbone interact. energy: -0.367 local terms energy: -119.982123 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -13.841 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: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -369.431952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.431952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.899582 (E_RNA) where: Base-Base interactions energy: -232.587 where: short stacking energy: -107.589 Base-Backbone interact. energy: -0.607 local terms energy: -136.705342 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -31.959 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: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -518.527709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.527709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.187582 (E_RNA) where: Base-Base interactions energy: -340.465 where: short stacking energy: -169.765 Base-Backbone interact. energy: 1.548 local terms energy: -180.270654 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -48.767 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: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -495.386893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.386893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.763340 (E_RNA) where: Base-Base interactions energy: -323.199 where: short stacking energy: -163.806 Base-Backbone interact. energy: 0.923 local terms energy: -173.487512 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -49.141 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: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -498.210610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.210610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.421719 (E_RNA) where: Base-Base interactions energy: -326.022 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.187 local terms energy: -172.212755 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -47.598 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: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -484.208621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.208621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.388580 (E_RNA) where: Base-Base interactions energy: -330.581 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.002 local terms energy: -153.805130 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -46.274 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: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -446.309431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.309431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.758623 (E_RNA) where: Base-Base interactions energy: -292.122 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.130 local terms energy: -154.507173 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -424.521943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.521943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.275796 (E_RNA) where: Base-Base interactions energy: -272.288 where: short stacking energy: -132.053 Base-Backbone interact. energy: -0.131 local terms energy: -152.857093 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -38.446 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: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -397.258549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.258549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.321594 (E_RNA) where: Base-Base interactions energy: -254.951 where: short stacking energy: -112.106 Base-Backbone interact. energy: 0.911 local terms energy: -143.281280 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -373.952587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.952587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.219364 (E_RNA) where: Base-Base interactions energy: -242.086 where: short stacking energy: -107.287 Base-Backbone interact. energy: -0.068 local terms energy: -132.065085 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -30.766 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: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -340.193298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.193298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.198465 (E_RNA) where: Base-Base interactions energy: -221.340 where: short stacking energy: -91.675 Base-Backbone interact. energy: -0.633 local terms energy: -119.225936 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -16.475 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: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -391.282632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.282632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.049076 (E_RNA) where: Base-Base interactions energy: -251.817 where: short stacking energy: -116.659 Base-Backbone interact. energy: 0.795 local terms energy: -141.027554 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -37.004 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: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -541.302055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.302055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.513384 (E_RNA) where: Base-Base interactions energy: -357.992 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.305 local terms energy: -183.216076 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -50.829 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: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -499.833234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.833234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.101214 (E_RNA) where: Base-Base interactions energy: -326.555 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.310 local terms energy: -173.236261 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -44.333 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: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -472.145788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.145788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.852743 (E_RNA) where: Base-Base interactions energy: -297.461 where: short stacking energy: -146.456 Base-Backbone interact. energy: 0.924 local terms energy: -176.315897 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -486.451094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.451094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.465914 (E_RNA) where: Base-Base interactions energy: -324.985 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.022 local terms energy: -161.458510 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.015 (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: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -424.686358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.686358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.123581 (E_RNA) where: Base-Base interactions energy: -273.857 where: short stacking energy: -134.483 Base-Backbone interact. energy: 1.672 local terms energy: -152.938788 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -429.014215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.014215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.829291 (E_RNA) where: Base-Base interactions energy: -280.801 where: short stacking energy: -139.388 Base-Backbone interact. energy: -1.072 local terms energy: -147.956403 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -39.490 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: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -395.053391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.053391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.885663 (E_RNA) where: Base-Base interactions energy: -251.852 where: short stacking energy: -113.883 Base-Backbone interact. energy: -0.247 local terms energy: -143.786040 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -29.080 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: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -392.320631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.320631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.749152 (E_RNA) where: Base-Base interactions energy: -259.786 where: short stacking energy: -118.339 Base-Backbone interact. energy: -0.040 local terms energy: -132.923292 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -37.252 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: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -390.032072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.032072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.505799 (E_RNA) where: Base-Base interactions energy: -249.258 where: short stacking energy: -104.643 Base-Backbone interact. energy: -0.111 local terms energy: -141.136305 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -29.490 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: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -365.310216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.310216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.403784 (E_RNA) where: Base-Base interactions energy: -221.112 where: short stacking energy: -95.194 Base-Backbone interact. energy: 0.259 local terms energy: -144.550813 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -27.804 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: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -532.457078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.457078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.791619 (E_RNA) where: Base-Base interactions energy: -349.485 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.342 local terms energy: -182.964720 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -503.217594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.217594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.962071 (E_RNA) where: Base-Base interactions energy: -329.558 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.079 local terms energy: -174.325564 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -52.231 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: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -481.877297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.877297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.513702 (E_RNA) where: Base-Base interactions energy: -326.500 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.063 local terms energy: -155.950565 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -465.530317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.530317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.027687 (E_RNA) where: Base-Base interactions energy: -287.139 where: short stacking energy: -131.615 Base-Backbone interact. energy: -0.021 local terms energy: -178.868136 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -429.023842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.023842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.493955 (E_RNA) where: Base-Base interactions energy: -282.623 where: short stacking energy: -142.289 Base-Backbone interact. energy: -1.122 local terms energy: -146.748896 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -401.188272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.188272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.128290 (E_RNA) where: Base-Base interactions energy: -256.436 where: short stacking energy: -119.448 Base-Backbone interact. energy: -0.239 local terms energy: -145.452542 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 0.940 (S_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: -421.301824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.301824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.689204 (E_RNA) where: Base-Base interactions energy: -276.382 where: short stacking energy: -136.724 Base-Backbone interact. energy: -0.222 local terms energy: -145.085093 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -40.261 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: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -383.334153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.334153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.962693 (E_RNA) where: Base-Base interactions energy: -244.847 where: short stacking energy: -110.008 Base-Backbone interact. energy: -0.061 local terms energy: -139.054311 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -410.339478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.339478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.786038 (E_RNA) where: Base-Base interactions energy: -260.372 where: short stacking energy: -119.999 Base-Backbone interact. energy: -0.101 local terms energy: -150.312900 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -376.518605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.518605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.862557 (E_RNA) where: Base-Base interactions energy: -245.637 where: short stacking energy: -110.193 Base-Backbone interact. energy: -2.340 local terms energy: -128.886045 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -29.000 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: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -525.373528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.373528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.767473 (E_RNA) where: Base-Base interactions energy: -356.696 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.107 local terms energy: -168.964315 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -501.588490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.588490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.171514 (E_RNA) where: Base-Base interactions energy: -334.460 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.028 local terms energy: -167.683664 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -46.850 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: 324 Temperature: 1.000000 Total energy: -475.782427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.782427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.370373 (E_RNA) where: Base-Base interactions energy: -323.442 where: short stacking energy: -148.388 Base-Backbone interact. energy: -0.262 local terms energy: -152.665492 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -45.439 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: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -472.351198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.351198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.948079 (E_RNA) where: Base-Base interactions energy: -314.510 where: short stacking energy: -151.063 Base-Backbone interact. energy: -0.307 local terms energy: -158.130886 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -43.835 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: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -418.670002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.670002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.496788 (E_RNA) where: Base-Base interactions energy: -262.024 where: short stacking energy: -119.834 Base-Backbone interact. energy: -0.714 local terms energy: -156.759505 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -29.077 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: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -392.383806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.383806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.628906 (E_RNA) where: Base-Base interactions energy: -256.042 where: short stacking energy: -119.146 Base-Backbone interact. energy: -0.376 local terms energy: -136.210985 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -412.055360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.055360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.627185 (E_RNA) where: Base-Base interactions energy: -264.858 where: short stacking energy: -131.441 Base-Backbone interact. energy: -0.138 local terms energy: -147.630505 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -36.750 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: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -360.720992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.720992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.000275 (E_RNA) where: Base-Base interactions energy: -229.663 where: short stacking energy: -91.250 Base-Backbone interact. energy: -0.210 local terms energy: -131.127115 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -400.383509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.383509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.813943 (E_RNA) where: Base-Base interactions energy: -249.491 where: short stacking energy: -106.543 Base-Backbone interact. energy: -0.208 local terms energy: -151.114129 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -367.692937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.692937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.877725 (E_RNA) where: Base-Base interactions energy: -234.783 where: short stacking energy: -97.284 Base-Backbone interact. energy: -1.283 local terms energy: -131.811451 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -29.984 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: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -527.487931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.487931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.858869 (E_RNA) where: Base-Base interactions energy: -346.142 where: short stacking energy: -151.856 Base-Backbone interact. energy: -0.946 local terms energy: -180.770939 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -523.874388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.874388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.567236 (E_RNA) where: Base-Base interactions energy: -345.432 where: short stacking energy: -175.281 Base-Backbone interact. energy: -0.030 local terms energy: -179.105303 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -53.969 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: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -455.355092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.355092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.583485 (E_RNA) where: Base-Base interactions energy: -289.131 where: short stacking energy: -136.137 Base-Backbone interact. energy: -0.165 local terms energy: -166.287632 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -454.735081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.735081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.741783 (E_RNA) where: Base-Base interactions energy: -300.423 where: short stacking energy: -138.324 Base-Backbone interact. energy: -0.215 local terms energy: -154.103894 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -430.062414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.062414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.234909 (E_RNA) where: Base-Base interactions energy: -285.707 where: short stacking energy: -132.705 Base-Backbone interact. energy: -0.172 local terms energy: -144.355190 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -417.680088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.680088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.935230 (E_RNA) where: Base-Base interactions energy: -273.852 where: short stacking energy: -130.122 Base-Backbone interact. energy: -0.331 local terms energy: -144.751738 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -400.923037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.923037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.373377 (E_RNA) where: Base-Base interactions energy: -255.176 where: short stacking energy: -122.225 Base-Backbone interact. energy: -0.144 local terms energy: -146.053776 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -35.822 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: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -396.968568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.968568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.615721 (E_RNA) where: Base-Base interactions energy: -247.420 where: short stacking energy: -120.415 Base-Backbone interact. energy: -0.795 local terms energy: -149.401162 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -38.223 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: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -360.086211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.086211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.006876 (E_RNA) where: Base-Base interactions energy: -232.419 where: short stacking energy: -101.869 Base-Backbone interact. energy: 1.438 local terms energy: -130.026507 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -34.668 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: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -373.780628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.780628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.075728 (E_RNA) where: Base-Base interactions energy: -241.411 where: short stacking energy: -103.754 Base-Backbone interact. energy: -0.438 local terms energy: -132.226844 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -29.605 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: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -541.712892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.712892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.837904 (E_RNA) where: Base-Base interactions energy: -370.993 where: short stacking energy: -159.512 Base-Backbone interact. energy: -0.768 local terms energy: -170.076349 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -48.995 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: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -522.897272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.897272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.195401 (E_RNA) where: Base-Base interactions energy: -346.778 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.029 local terms energy: -176.388165 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -53.491 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -465.566758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.566758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.630755 (E_RNA) where: Base-Base interactions energy: -311.598 where: short stacking energy: -152.201 Base-Backbone interact. energy: -0.412 local terms energy: -153.621453 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -450.285649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.285649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.433133 (E_RNA) where: Base-Base interactions energy: -294.079 where: short stacking energy: -137.317 Base-Backbone interact. energy: -0.338 local terms energy: -156.016179 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -37.012 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: 326 Temperature: 1.100000 Total energy: -448.224197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.224197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.943291 (E_RNA) where: Base-Base interactions energy: -296.956 where: short stacking energy: -150.337 Base-Backbone interact. energy: 3.237 local terms energy: -155.224955 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -39.809 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: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -437.129889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.129889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.978203 (E_RNA) where: Base-Base interactions energy: -303.077 where: short stacking energy: -148.293 Base-Backbone interact. energy: -0.106 local terms energy: -134.795460 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -44.386 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: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -404.147981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.147981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.793596 (E_RNA) where: Base-Base interactions energy: -268.501 where: short stacking energy: -122.266 Base-Backbone interact. energy: -0.622 local terms energy: -135.670830 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -30.379 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: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -408.661826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.661826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.033066 (E_RNA) where: Base-Base interactions energy: -264.863 where: short stacking energy: -121.483 Base-Backbone interact. energy: 3.828 local terms energy: -147.997856 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -36.818 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: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -375.625485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.625485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.690826 (E_RNA) where: Base-Base interactions energy: -243.978 where: short stacking energy: -104.561 Base-Backbone interact. energy: -0.225 local terms energy: -131.488420 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -32.202 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: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -363.101361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.101361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.320789 (E_RNA) where: Base-Base interactions energy: -234.669 where: short stacking energy: -104.319 Base-Backbone interact. energy: -0.070 local terms energy: -129.581771 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -36.539 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: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -520.751158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.751158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.278483 (E_RNA) where: Base-Base interactions energy: -349.816 where: short stacking energy: -145.142 Base-Backbone interact. energy: -0.237 local terms energy: -171.226024 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -42.081 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -524.247373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.247373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.768274 (E_RNA) where: Base-Base interactions energy: -342.315 where: short stacking energy: -179.886 Base-Backbone interact. energy: -0.005 local terms energy: -182.448216 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -52.900 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -455.364232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.364232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.767721 (E_RNA) where: Base-Base interactions energy: -284.805 where: short stacking energy: -142.092 Base-Backbone interact. energy: -0.689 local terms energy: -170.273066 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -439.427823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.427823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.520275 (E_RNA) where: Base-Base interactions energy: -293.694 where: short stacking energy: -130.871 Base-Backbone interact. energy: -0.114 local terms energy: -145.711915 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -433.064914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.064914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.719009 (E_RNA) where: Base-Base interactions energy: -274.307 where: short stacking energy: -125.135 Base-Backbone interact. energy: -0.336 local terms energy: -159.075721 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -43.426 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: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -420.957984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.957984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.686972 (E_RNA) where: Base-Base interactions energy: -271.150 where: short stacking energy: -132.289 Base-Backbone interact. energy: -0.381 local terms energy: -150.155997 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -415.216909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.216909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.504127 (E_RNA) where: Base-Base interactions energy: -271.809 where: short stacking energy: -126.373 Base-Backbone interact. energy: 1.784 local terms energy: -146.478688 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -399.239651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.239651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.479443 (E_RNA) where: Base-Base interactions energy: -255.229 where: short stacking energy: -114.358 Base-Backbone interact. energy: -0.387 local terms energy: -143.863815 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -394.629384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.629384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.132459 (E_RNA) where: Base-Base interactions energy: -260.700 where: short stacking energy: -116.129 Base-Backbone interact. energy: -0.880 local terms energy: -133.552096 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -25.537 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: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -384.806927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.806927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.039646 (E_RNA) where: Base-Base interactions energy: -256.787 where: short stacking energy: -108.063 Base-Backbone interact. energy: -0.096 local terms energy: -128.156255 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -26.408 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: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -511.499856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.499856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.313645 (E_RNA) where: Base-Base interactions energy: -328.314 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.054 local terms energy: -183.945326 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -49.506 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: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -520.534678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.534678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.033888 (E_RNA) where: Base-Base interactions energy: -345.940 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.057 local terms energy: -175.036545 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -459.118569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.118569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.421165 (E_RNA) where: Base-Base interactions energy: -297.625 where: short stacking energy: -146.764 Base-Backbone interact. energy: 0.445 local terms energy: -162.241918 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -38.131 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: 328 Temperature: 1.050000 Total energy: -447.895434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.895434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.220874 (E_RNA) where: Base-Base interactions energy: -292.306 where: short stacking energy: -128.758 Base-Backbone interact. energy: 0.091 local terms energy: -156.006343 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -446.971846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.971846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.892226 (E_RNA) where: Base-Base interactions energy: -272.816 where: short stacking energy: -132.811 Base-Backbone interact. energy: -0.366 local terms energy: -174.709816 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -40.702 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: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -426.922232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.922232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.167561 (E_RNA) where: Base-Base interactions energy: -265.131 where: short stacking energy: -118.691 Base-Backbone interact. energy: 0.650 local terms energy: -162.686472 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -403.606740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.606740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.051332 (E_RNA) where: Base-Base interactions energy: -267.255 where: short stacking energy: -120.868 Base-Backbone interact. energy: -0.085 local terms energy: -136.711698 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -29.134 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: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -404.245482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.245482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.541042 (E_RNA) where: Base-Base interactions energy: -266.099 where: short stacking energy: -121.413 Base-Backbone interact. energy: -0.413 local terms energy: -138.028415 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -374.576929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.576929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.042775 (E_RNA) where: Base-Base interactions energy: -243.860 where: short stacking energy: -108.083 Base-Backbone interact. energy: -0.349 local terms energy: -130.834614 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -29.820 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: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -392.064360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.064360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.531672 (E_RNA) where: Base-Base interactions energy: -255.034 where: short stacking energy: -118.729 Base-Backbone interact. energy: -0.166 local terms energy: -137.332064 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -27.972 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: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -519.307537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.307537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.195023 (E_RNA) where: Base-Base interactions energy: -339.840 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.622 local terms energy: -179.733294 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -47.858 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: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -509.465024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.465024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.453668 (E_RNA) where: Base-Base interactions energy: -342.353 where: short stacking energy: -165.237 Base-Backbone interact. energy: 0.354 local terms energy: -168.454928 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.989 (S_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: 329 Temperature: 1.000000 Total energy: -475.858675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.858675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.424658 (E_RNA) where: Base-Base interactions energy: -311.106 where: short stacking energy: -148.202 Base-Backbone interact. energy: -0.078 local terms energy: -165.240669 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -468.257827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.257827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.389981 (E_RNA) where: Base-Base interactions energy: -306.931 where: short stacking energy: -137.438 Base-Backbone interact. energy: -0.268 local terms energy: -161.191244 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -435.010667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.010667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.229698 (E_RNA) where: Base-Base interactions energy: -273.325 where: short stacking energy: -131.115 Base-Backbone interact. energy: -0.106 local terms energy: -161.798499 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -437.088979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.088979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.572736 (E_RNA) where: Base-Base interactions energy: -294.585 where: short stacking energy: -144.714 Base-Backbone interact. energy: -0.554 local terms energy: -142.434200 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -34.620 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: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -412.843878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.843878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.878501 (E_RNA) where: Base-Base interactions energy: -263.468 where: short stacking energy: -121.241 Base-Backbone interact. energy: -0.158 local terms energy: -150.252632 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -38.141 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: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -422.375640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.375640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.098722 (E_RNA) where: Base-Base interactions energy: -278.166 where: short stacking energy: -133.879 Base-Backbone interact. energy: -0.463 local terms energy: -144.469971 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -369.253213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.253213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.705091 (E_RNA) where: Base-Base interactions energy: -234.634 where: short stacking energy: -107.435 Base-Backbone interact. energy: -0.111 local terms energy: -134.960660 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -361.949010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.949010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.247442 (E_RNA) where: Base-Base interactions energy: -224.102 where: short stacking energy: -87.458 Base-Backbone interact. energy: -0.440 local terms energy: -137.705440 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -29.772 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: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -523.283064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.283064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.955851 (E_RNA) where: Base-Base interactions energy: -351.190 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.383 local terms energy: -172.382707 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -48.084 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: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -509.103053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.103053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.284010 (E_RNA) where: Base-Base interactions energy: -335.774 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.102 local terms energy: -173.408203 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -483.774407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.774407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.792150 (E_RNA) where: Base-Base interactions energy: -316.648 where: short stacking energy: -153.458 Base-Backbone interact. energy: -0.048 local terms energy: -167.096411 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -441.048990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.048990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.467377 (E_RNA) where: Base-Base interactions energy: -280.777 where: short stacking energy: -124.332 Base-Backbone interact. energy: -1.372 local terms energy: -159.318435 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -432.248441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.248441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.642877 (E_RNA) where: Base-Base interactions energy: -272.751 where: short stacking energy: -132.266 Base-Backbone interact. energy: -0.187 local terms energy: -159.704947 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -34.782 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: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -410.920083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.920083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.476455 (E_RNA) where: Base-Base interactions energy: -273.512 where: short stacking energy: -119.548 Base-Backbone interact. energy: -0.234 local terms energy: -137.730446 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -407.216521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.216521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.740765 (E_RNA) where: Base-Base interactions energy: -262.775 where: short stacking energy: -115.032 Base-Backbone interact. energy: -0.507 local terms energy: -144.458906 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -36.711 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: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -387.327027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.327027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.345439 (E_RNA) where: Base-Base interactions energy: -243.811 where: short stacking energy: -116.668 Base-Backbone interact. energy: -1.073 local terms energy: -143.461153 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -31.435 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: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -381.142477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.142477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.609223 (E_RNA) where: Base-Base interactions energy: -241.982 where: short stacking energy: -109.634 Base-Backbone interact. energy: -0.295 local terms energy: -139.331921 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -394.054211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.054211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.161933 (E_RNA) where: Base-Base interactions energy: -240.430 where: short stacking energy: -103.208 Base-Backbone interact. energy: 1.927 local terms energy: -155.659541 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -34.788 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: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -523.427518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.427518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.015883 (E_RNA) where: Base-Base interactions energy: -349.326 where: short stacking energy: -162.113 Base-Backbone interact. energy: 1.466 local terms energy: -176.156539 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -45.213 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: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -505.230983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.230983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.533171 (E_RNA) where: Base-Base interactions energy: -335.041 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.094 local terms energy: -170.398224 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -51.596 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: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -478.386222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.386222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.775688 (E_RNA) where: Base-Base interactions energy: -309.197 where: short stacking energy: -155.518 Base-Backbone interact. energy: 0.018 local terms energy: -169.596359 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -44.080 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: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -426.022993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.022993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.294382 (E_RNA) where: Base-Base interactions energy: -265.626 where: short stacking energy: -124.414 Base-Backbone interact. energy: -0.346 local terms energy: -160.322354 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -427.046892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.046892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.273499 (E_RNA) where: Base-Base interactions energy: -277.642 where: short stacking energy: -138.504 Base-Backbone interact. energy: 0.562 local terms energy: -150.193235 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -430.457457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.457457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.901171 (E_RNA) where: Base-Base interactions energy: -281.137 where: short stacking energy: -134.619 Base-Backbone interact. energy: -0.200 local terms energy: -149.564163 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -410.210683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.210683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.703573 (E_RNA) where: Base-Base interactions energy: -263.432 where: short stacking energy: -122.052 Base-Backbone interact. energy: -0.122 local terms energy: -147.149416 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -36.524 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: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -392.694879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.694879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.080277 (E_RNA) where: Base-Base interactions energy: -257.119 where: short stacking energy: -122.168 Base-Backbone interact. energy: -0.252 local terms energy: -135.709008 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -353.855538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.855538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.406081 (E_RNA) where: Base-Base interactions energy: -231.205 where: short stacking energy: -86.852 Base-Backbone interact. energy: -0.506 local terms energy: -122.694692 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -359.571715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.571715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.902422 (E_RNA) where: Base-Base interactions energy: -251.427 where: short stacking energy: -112.185 Base-Backbone interact. energy: -0.077 local terms energy: -108.398906 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -27.008 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: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -513.349788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.349788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.419424 (E_RNA) where: Base-Base interactions energy: -335.292 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.095 local terms energy: -179.032359 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -48.951 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: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -512.985524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.985524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.065851 (E_RNA) where: Base-Base interactions energy: -344.091 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.100 local terms energy: -168.875505 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -459.944619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.944619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.005108 (E_RNA) where: Base-Base interactions energy: -290.310 where: short stacking energy: -139.757 Base-Backbone interact. energy: -0.474 local terms energy: -169.221656 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -44.210 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: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -483.429257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.429257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.739111 (E_RNA) where: Base-Base interactions energy: -316.168 where: short stacking energy: -149.994 Base-Backbone interact. energy: -0.059 local terms energy: -167.512203 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -45.319 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: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -429.358744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.358744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.711930 (E_RNA) where: Base-Base interactions energy: -278.663 where: short stacking energy: -123.691 Base-Backbone interact. energy: -0.359 local terms energy: -150.689383 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -36.576 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: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -414.698460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.698460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.894736 (E_RNA) where: Base-Base interactions energy: -267.929 where: short stacking energy: -131.908 Base-Backbone interact. energy: -1.060 local terms energy: -145.906049 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -408.606107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.606107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.974515 (E_RNA) where: Base-Base interactions energy: -260.551 where: short stacking energy: -122.395 Base-Backbone interact. energy: -0.075 local terms energy: -148.348360 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -36.378 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: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -411.154812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.154812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.489409 (E_RNA) where: Base-Base interactions energy: -266.425 where: short stacking energy: -124.854 Base-Backbone interact. energy: 1.631 local terms energy: -146.694907 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -362.896355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.896355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.585608 (E_RNA) where: Base-Base interactions energy: -226.529 where: short stacking energy: -100.305 Base-Backbone interact. energy: -0.309 local terms energy: -136.747753 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -30.303 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: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -357.195507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.195507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.485303 (E_RNA) where: Base-Base interactions energy: -232.407 where: short stacking energy: -94.440 Base-Backbone interact. energy: -0.224 local terms energy: -124.853880 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -29.567 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -525.872219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.872219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.537505 (E_RNA) where: Base-Base interactions energy: -340.114 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.738 local terms energy: -185.685242 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -52.972 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: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -510.254250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.254250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.488034 (E_RNA) where: Base-Base interactions energy: -334.817 where: short stacking energy: -159.195 Base-Backbone interact. energy: 0.774 local terms energy: -176.445240 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -457.443350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.443350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.555570 (E_RNA) where: Base-Base interactions energy: -291.239 where: short stacking energy: -148.541 Base-Backbone interact. energy: -0.036 local terms energy: -166.280294 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -472.722440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.722440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.185303 (E_RNA) where: Base-Base interactions energy: -305.985 where: short stacking energy: -150.826 Base-Backbone interact. energy: -0.188 local terms energy: -167.012451 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -438.854247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.854247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.899865 (E_RNA) where: Base-Base interactions energy: -279.700 where: short stacking energy: -141.593 Base-Backbone interact. energy: -0.276 local terms energy: -158.923749 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -405.271273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.271273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.607633 (E_RNA) where: Base-Base interactions energy: -250.488 where: short stacking energy: -120.788 Base-Backbone interact. energy: -0.813 local terms energy: -154.306398 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -41.380 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: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -423.011447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.011447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.196011 (E_RNA) where: Base-Base interactions energy: -292.058 where: short stacking energy: -121.981 Base-Backbone interact. energy: -0.412 local terms energy: -130.725407 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -31.606 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: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -394.574966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.574966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.787560 (E_RNA) where: Base-Base interactions energy: -252.014 where: short stacking energy: -105.063 Base-Backbone interact. energy: 0.573 local terms energy: -143.346847 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -392.620578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.620578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.115028 (E_RNA) where: Base-Base interactions energy: -267.868 where: short stacking energy: -124.863 Base-Backbone interact. energy: -0.328 local terms energy: -124.919019 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -30.513 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: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -363.444543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.444543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.796113 (E_RNA) where: Base-Base interactions energy: -228.475 where: short stacking energy: -95.085 Base-Backbone interact. energy: -0.182 local terms energy: -135.139443 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -33.894 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: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -539.094723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.094723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.334239 (E_RNA) where: Base-Base interactions energy: -344.990 where: short stacking energy: -173.934 Base-Backbone interact. energy: -0.557 local terms energy: -193.787244 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -57.501 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -508.469636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.469636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.591875 (E_RNA) where: Base-Base interactions energy: -335.347 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.162 local terms energy: -173.083170 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -45.509 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: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -501.559325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.559325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.692264 (E_RNA) where: Base-Base interactions energy: -333.164 where: short stacking energy: -170.299 Base-Backbone interact. energy: -0.016 local terms energy: -168.512186 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -451.085972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.085972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.598720 (E_RNA) where: Base-Base interactions energy: -296.658 where: short stacking energy: -145.187 Base-Backbone interact. energy: -0.587 local terms energy: -154.353588 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -39.790 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: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -426.978468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.978468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.056493 (E_RNA) where: Base-Base interactions energy: -264.460 where: short stacking energy: -121.699 Base-Backbone interact. energy: -0.198 local terms energy: -162.398688 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -410.461843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.461843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.696364 (E_RNA) where: Base-Base interactions energy: -261.130 where: short stacking energy: -119.974 Base-Backbone interact. energy: -0.204 local terms energy: -149.361564 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -422.163536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.163536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.141378 (E_RNA) where: Base-Base interactions energy: -272.496 where: short stacking energy: -123.559 Base-Backbone interact. energy: -0.347 local terms energy: -150.297777 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -414.764717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.764717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.930137 (E_RNA) where: Base-Base interactions energy: -267.794 where: short stacking energy: -122.562 Base-Backbone interact. energy: 0.494 local terms energy: -147.630644 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -391.217317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.217317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.637360 (E_RNA) where: Base-Base interactions energy: -252.463 where: short stacking energy: -109.486 Base-Backbone interact. energy: -0.500 local terms energy: -138.674030 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -32.976 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: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -354.819947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.819947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.888772 (E_RNA) where: Base-Base interactions energy: -224.295 where: short stacking energy: -97.317 Base-Backbone interact. energy: 1.255 local terms energy: -132.847920 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -28.678 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: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -529.570977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.570977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.751406 (E_RNA) where: Base-Base interactions energy: -349.961 where: short stacking energy: -177.755 Base-Backbone interact. energy: -0.013 local terms energy: -179.777296 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -55.734 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: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -492.496206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.496206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.735658 (E_RNA) where: Base-Base interactions energy: -323.613 where: short stacking energy: -144.898 Base-Backbone interact. energy: -0.680 local terms energy: -168.442564 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -37.745 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: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -505.078487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.078487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.612316 (E_RNA) where: Base-Base interactions energy: -335.645 where: short stacking energy: -165.950 Base-Backbone interact. energy: 0.050 local terms energy: -170.017919 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -54.361 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: 335 Temperature: 1.050000 Total energy: -448.426090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.426090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.542190 (E_RNA) where: Base-Base interactions energy: -281.928 where: short stacking energy: -138.239 Base-Backbone interact. energy: -0.021 local terms energy: -167.593299 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -446.891882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.891882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.047176 (E_RNA) where: Base-Base interactions energy: -292.156 where: short stacking energy: -132.401 Base-Backbone interact. energy: -0.078 local terms energy: -154.812689 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -414.460892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.460892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.740999 (E_RNA) where: Base-Base interactions energy: -265.710 where: short stacking energy: -117.048 Base-Backbone interact. energy: -0.086 local terms energy: -148.945129 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -422.774806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.774806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.082571 (E_RNA) where: Base-Base interactions energy: -274.517 where: short stacking energy: -124.652 Base-Backbone interact. energy: 0.217 local terms energy: -148.782361 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -400.639535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.639535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.237681 (E_RNA) where: Base-Base interactions energy: -271.863 where: short stacking energy: -118.152 Base-Backbone interact. energy: -0.332 local terms energy: -129.042876 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -34.515 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: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -373.323932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.323932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.368407 (E_RNA) where: Base-Base interactions energy: -244.703 where: short stacking energy: -105.318 Base-Backbone interact. energy: -0.624 local terms energy: -128.041722 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -31.444 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: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -376.205048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.205048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.647599 (E_RNA) where: Base-Base interactions energy: -245.447 where: short stacking energy: -108.111 Base-Backbone interact. energy: -0.978 local terms energy: -130.223190 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -510.802976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.802976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.874982 (E_RNA) where: Base-Base interactions energy: -345.678 where: short stacking energy: -159.373 Base-Backbone interact. energy: 0.956 local terms energy: -166.153627 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -506.447498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.447498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.821044 (E_RNA) where: Base-Base interactions energy: -339.937 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.590 local terms energy: -166.294564 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -507.102649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.102649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.439467 (E_RNA) where: Base-Base interactions energy: -326.300 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.351 local terms energy: -180.787937 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -438.233937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.233937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.489053 (E_RNA) where: Base-Base interactions energy: -278.173 where: short stacking energy: -124.993 Base-Backbone interact. energy: -0.222 local terms energy: -160.094424 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -443.088736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.088736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.737724 (E_RNA) where: Base-Base interactions energy: -293.839 where: short stacking energy: -139.710 Base-Backbone interact. energy: 0.940 local terms energy: -150.838269 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -422.628703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.628703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.796670 (E_RNA) where: Base-Base interactions energy: -274.671 where: short stacking energy: -121.871 Base-Backbone interact. energy: -0.636 local terms energy: -147.489894 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -416.693730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.693730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.348758 (E_RNA) where: Base-Base interactions energy: -255.086 where: short stacking energy: -113.534 Base-Backbone interact. energy: -0.281 local terms energy: -161.981845 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -33.332 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: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -391.136966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.136966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.369019 (E_RNA) where: Base-Base interactions energy: -259.264 where: short stacking energy: -115.092 Base-Backbone interact. energy: -0.073 local terms energy: -132.031867 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -399.965161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.965161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.322987 (E_RNA) where: Base-Base interactions energy: -259.194 where: short stacking energy: -104.344 Base-Backbone interact. energy: -1.641 local terms energy: -139.488130 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -26.284 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: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -347.051885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.051885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.524948 (E_RNA) where: Base-Base interactions energy: -218.553 where: short stacking energy: -98.860 Base-Backbone interact. energy: -0.359 local terms energy: -128.613657 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -26.772 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: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -515.086442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.086442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.536611 (E_RNA) where: Base-Base interactions energy: -336.487 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.319 local terms energy: -178.730580 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -47.812 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: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -513.754252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.754252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.327376 (E_RNA) where: Base-Base interactions energy: -333.738 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.005 local terms energy: -180.584533 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -53.965 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: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -489.889553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.889553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.212883 (E_RNA) where: Base-Base interactions energy: -323.111 where: short stacking energy: -151.624 Base-Backbone interact. energy: -0.369 local terms energy: -166.732158 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -452.061240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.061240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.108113 (E_RNA) where: Base-Base interactions energy: -301.873 where: short stacking energy: -152.834 Base-Backbone interact. energy: -0.015 local terms energy: -150.219368 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -436.023965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.023965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.808133 (E_RNA) where: Base-Base interactions energy: -278.149 where: short stacking energy: -132.498 Base-Backbone interact. energy: -0.725 local terms energy: -157.933937 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -36.803 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: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -423.331241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.331241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.528076 (E_RNA) where: Base-Base interactions energy: -269.815 where: short stacking energy: -123.685 Base-Backbone interact. energy: -0.703 local terms energy: -153.009676 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -405.352722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.352722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.917657 (E_RNA) where: Base-Base interactions energy: -247.486 where: short stacking energy: -115.859 Base-Backbone interact. energy: 1.089 local terms energy: -159.520987 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -32.935 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: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -429.303362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.303362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.507160 (E_RNA) where: Base-Base interactions energy: -285.096 where: short stacking energy: -124.857 Base-Backbone interact. energy: -0.431 local terms energy: -143.980254 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -385.999397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.999397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.566578 (E_RNA) where: Base-Base interactions energy: -242.163 where: short stacking energy: -113.124 Base-Backbone interact. energy: -0.860 local terms energy: -143.543854 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -28.879 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: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -366.548971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.548971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.801934 (E_RNA) where: Base-Base interactions energy: -233.833 where: short stacking energy: -92.809 Base-Backbone interact. energy: -0.452 local terms energy: -132.516543 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -29.752 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: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -521.298175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.298175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.621936 (E_RNA) where: Base-Base interactions energy: -340.135 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.034 local terms energy: -181.452861 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -51.625 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: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -506.885503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.885503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.250071 (E_RNA) where: Base-Base interactions energy: -330.999 where: short stacking energy: -159.136 Base-Backbone interact. energy: 0.357 local terms energy: -176.607770 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -476.242497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.242497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.514264 (E_RNA) where: Base-Base interactions energy: -303.777 where: short stacking energy: -146.060 Base-Backbone interact. energy: 0.089 local terms energy: -172.826322 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -42.280 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: 338 Temperature: 1.050000 Total energy: -461.674791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.674791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.487518 (E_RNA) where: Base-Base interactions energy: -295.619 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.043 local terms energy: -166.825665 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -45.725 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: 338 Temperature: 1.100000 Total energy: -443.480908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.480908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.659734 (E_RNA) where: Base-Base interactions energy: -291.243 where: short stacking energy: -132.315 Base-Backbone interact. energy: -0.263 local terms energy: -152.153789 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -426.730957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.730957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.263348 (E_RNA) where: Base-Base interactions energy: -278.914 where: short stacking energy: -136.860 Base-Backbone interact. energy: -0.252 local terms energy: -148.097522 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -36.204 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: 338 Temperature: 1.200000 Total energy: -418.203107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.203107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.441721 (E_RNA) where: Base-Base interactions energy: -278.378 where: short stacking energy: -123.629 Base-Backbone interact. energy: -0.915 local terms energy: -139.148328 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -36.507 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: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -404.100870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.100870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.463396 (E_RNA) where: Base-Base interactions energy: -263.420 where: short stacking energy: -122.504 Base-Backbone interact. energy: -0.179 local terms energy: -140.864797 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -32.883 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: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -379.546475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.546475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.875233 (E_RNA) where: Base-Base interactions energy: -248.615 where: short stacking energy: -121.105 Base-Backbone interact. energy: 1.153 local terms energy: -133.412596 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -374.787110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.787110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.931921 (E_RNA) where: Base-Base interactions energy: -250.666 where: short stacking energy: -118.378 Base-Backbone interact. energy: -1.082 local terms energy: -124.184303 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -30.412 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: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -523.717479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.717479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.375737 (E_RNA) where: Base-Base interactions energy: -340.567 where: short stacking energy: -169.683 Base-Backbone interact. energy: -0.004 local terms energy: -183.805066 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -52.970 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: 339 Temperature: 0.950000 Total energy: -500.468758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.468758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.597668 (E_RNA) where: Base-Base interactions energy: -324.270 where: short stacking energy: -155.217 Base-Backbone interact. energy: 0.013 local terms energy: -176.340767 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -463.776391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.776391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.279896 (E_RNA) where: Base-Base interactions energy: -300.730 where: short stacking energy: -134.006 Base-Backbone interact. energy: 0.909 local terms energy: -164.458829 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -43.574 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: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -459.522576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.522576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.616293 (E_RNA) where: Base-Base interactions energy: -300.993 where: short stacking energy: -150.837 Base-Backbone interact. energy: -0.102 local terms energy: -159.520761 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -443.501172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.501172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.666951 (E_RNA) where: Base-Base interactions energy: -289.055 where: short stacking energy: -135.493 Base-Backbone interact. energy: -0.134 local terms energy: -154.478328 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -418.004895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.004895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.496668 (E_RNA) where: Base-Base interactions energy: -270.844 where: short stacking energy: -124.332 Base-Backbone interact. energy: 0.008 local terms energy: -147.661010 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -37.678 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: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -411.343833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.343833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.675674 (E_RNA) where: Base-Base interactions energy: -260.858 where: short stacking energy: -123.904 Base-Backbone interact. energy: 1.267 local terms energy: -152.084936 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -398.500881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.500881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.847740 (E_RNA) where: Base-Base interactions energy: -259.616 where: short stacking energy: -131.999 Base-Backbone interact. energy: -0.213 local terms energy: -139.018541 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -31.793 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: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -403.608582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.608582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.177860 (E_RNA) where: Base-Base interactions energy: -265.390 where: short stacking energy: -126.894 Base-Backbone interact. energy: -0.753 local terms energy: -138.035146 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -34.322 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: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -375.289156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.289156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.706718 (E_RNA) where: Base-Base interactions energy: -238.003 where: short stacking energy: -95.219 Base-Backbone interact. energy: 2.310 local terms energy: -140.013568 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -24.413 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -526.547043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.547043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.039593 (E_RNA) where: Base-Base interactions energy: -344.059 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.010 local terms energy: -182.970913 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -53.236 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -505.666514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.666514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.800897 (E_RNA) where: Base-Base interactions energy: -325.727 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.072 local terms energy: -180.002066 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -465.742705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.742705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.303685 (E_RNA) where: Base-Base interactions energy: -301.217 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.236 local terms energy: -164.850716 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -43.494 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: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -448.647536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.647536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.036357 (E_RNA) where: Base-Base interactions energy: -298.457 where: short stacking energy: -147.928 Base-Backbone interact. energy: 0.438 local terms energy: -151.018237 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -42.920 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: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -434.230056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.230056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.493608 (E_RNA) where: Base-Base interactions energy: -278.692 where: short stacking energy: -134.777 Base-Backbone interact. energy: -0.542 local terms energy: -155.259838 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -35.602 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: 340 Temperature: 1.150000 Total energy: -419.046900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.046900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.532042 (E_RNA) where: Base-Base interactions energy: -268.281 where: short stacking energy: -122.664 Base-Backbone interact. energy: -0.418 local terms energy: -150.833348 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -420.499484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.499484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.754445 (E_RNA) where: Base-Base interactions energy: -282.484 where: short stacking energy: -124.807 Base-Backbone interact. energy: -0.696 local terms energy: -137.574303 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -390.059234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.059234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.098903 (E_RNA) where: Base-Base interactions energy: -260.807 where: short stacking energy: -110.542 Base-Backbone interact. energy: -0.924 local terms energy: -129.367880 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -371.901727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.901727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.137201 (E_RNA) where: Base-Base interactions energy: -242.333 where: short stacking energy: -104.375 Base-Backbone interact. energy: -0.990 local terms energy: -129.814975 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -28.370 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -386.345878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.345878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.108586 (E_RNA) where: Base-Base interactions energy: -259.729 where: short stacking energy: -121.113 Base-Backbone interact. energy: 0.450 local terms energy: -127.829717 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -32.630 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: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -522.166284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.166284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.696297 (E_RNA) where: Base-Base interactions energy: -341.148 where: short stacking energy: -168.894 Base-Backbone interact. energy: 1.364 local terms energy: -182.912694 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -50.179 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: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -504.733963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.733963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.282510 (E_RNA) where: Base-Base interactions energy: -346.063 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.123 local terms energy: -159.096307 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -50.305 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: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -475.362633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.362633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.024865 (E_RNA) where: Base-Base interactions energy: -316.175 where: short stacking energy: -157.895 Base-Backbone interact. energy: 0.312 local terms energy: -160.161637 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -43.579 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: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -431.095601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.095601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.625426 (E_RNA) where: Base-Base interactions energy: -275.431 where: short stacking energy: -129.097 Base-Backbone interact. energy: -0.188 local terms energy: -156.006426 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -462.261128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.261128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.984688 (E_RNA) where: Base-Base interactions energy: -296.767 where: short stacking energy: -149.252 Base-Backbone interact. energy: 1.378 local terms energy: -167.596067 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -40.758 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: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -410.831683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.831683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.016142 (E_RNA) where: Base-Base interactions energy: -261.758 where: short stacking energy: -120.647 Base-Backbone interact. energy: -0.862 local terms energy: -148.396717 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -29.515 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: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -417.876072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.876072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.187948 (E_RNA) where: Base-Base interactions energy: -276.939 where: short stacking energy: -129.722 Base-Backbone interact. energy: 3.450 local terms energy: -144.699526 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -399.297311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.297311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.456156 (E_RNA) where: Base-Base interactions energy: -278.008 where: short stacking energy: -136.533 Base-Backbone interact. energy: -0.044 local terms energy: -121.403862 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -38.315 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: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -358.880099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.880099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.855364 (E_RNA) where: Base-Base interactions energy: -219.659 where: short stacking energy: -98.115 Base-Backbone interact. energy: 2.990 local terms energy: -143.186303 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -373.260021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.260021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.127017 (E_RNA) where: Base-Base interactions energy: -238.223 where: short stacking energy: -112.405 Base-Backbone interact. energy: 0.043 local terms energy: -135.946794 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -24.921 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: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -523.513059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.513059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.116580 (E_RNA) where: Base-Base interactions energy: -348.018 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.420 local terms energy: -175.678552 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -47.599 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: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -519.455976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.455976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.029949 (E_RNA) where: Base-Base interactions energy: -347.237 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.010 local terms energy: -172.782903 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -52.442 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: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -473.721794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.721794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.834360 (E_RNA) where: Base-Base interactions energy: -305.239 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.184 local terms energy: -168.411766 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -444.622363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.622363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.016570 (E_RNA) where: Base-Base interactions energy: -286.759 where: short stacking energy: -131.398 Base-Backbone interact. energy: -0.100 local terms energy: -158.157990 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -41.065 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: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -437.349765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.349765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.588138 (E_RNA) where: Base-Base interactions energy: -281.833 where: short stacking energy: -130.327 Base-Backbone interact. energy: -0.009 local terms energy: -155.746182 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -421.168453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.168453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.576405 (E_RNA) where: Base-Base interactions energy: -270.209 where: short stacking energy: -135.455 Base-Backbone interact. energy: -0.549 local terms energy: -150.818486 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -38.746 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: 342 Temperature: 1.200000 Total energy: -425.508427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.508427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.081373 (E_RNA) where: Base-Base interactions energy: -274.032 where: short stacking energy: -132.766 Base-Backbone interact. energy: -0.170 local terms energy: -151.879449 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -43.095 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: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -392.247334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.247334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.582106 (E_RNA) where: Base-Base interactions energy: -246.718 where: short stacking energy: -114.298 Base-Backbone interact. energy: -0.346 local terms energy: -145.517273 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -379.967549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.967549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.433106 (E_RNA) where: Base-Base interactions energy: -244.302 where: short stacking energy: -110.842 Base-Backbone interact. energy: -0.258 local terms energy: -135.873727 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -29.900 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: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -372.250590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.250590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.017198 (E_RNA) where: Base-Base interactions energy: -243.250 where: short stacking energy: -103.823 Base-Backbone interact. energy: -0.685 local terms energy: -129.082042 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -507.897462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.897462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.082982 (E_RNA) where: Base-Base interactions energy: -335.658 where: short stacking energy: -157.592 Base-Backbone interact. energy: 1.463 local terms energy: -173.888534 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -43.937 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: 343 Temperature: 0.950000 Total energy: -506.806700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.806700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.314161 (E_RNA) where: Base-Base interactions energy: -334.835 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.049 local terms energy: -172.430034 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -481.396227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.396227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.245324 (E_RNA) where: Base-Base interactions energy: -310.789 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.472 local terms energy: -170.984495 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -50.455 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: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -447.714138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.714138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.081424 (E_RNA) where: Base-Base interactions energy: -279.469 where: short stacking energy: -133.904 Base-Backbone interact. energy: -0.350 local terms energy: -168.261889 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -37.748 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: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -446.643431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.643431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.770552 (E_RNA) where: Base-Base interactions energy: -277.274 where: short stacking energy: -136.036 Base-Backbone interact. energy: -0.349 local terms energy: -169.147364 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -47.652 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: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -425.373501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.373501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.543662 (E_RNA) where: Base-Base interactions energy: -273.467 where: short stacking energy: -130.837 Base-Backbone interact. energy: -1.131 local terms energy: -150.945748 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -411.035979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.035979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.405063 (E_RNA) where: Base-Base interactions energy: -270.870 where: short stacking energy: -117.346 Base-Backbone interact. energy: -0.407 local terms energy: -140.128310 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -32.822 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: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -387.991110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.991110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.094279 (E_RNA) where: Base-Base interactions energy: -250.169 where: short stacking energy: -112.214 Base-Backbone interact. energy: -0.288 local terms energy: -138.636949 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -29.585 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: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -385.618302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.618302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.060564 (E_RNA) where: Base-Base interactions energy: -243.933 where: short stacking energy: -107.778 Base-Backbone interact. energy: -0.490 local terms energy: -141.637247 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -376.213604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.213604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.571912 (E_RNA) where: Base-Base interactions energy: -249.918 where: short stacking energy: -108.203 Base-Backbone interact. energy: -0.353 local terms energy: -126.300894 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -34.976 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: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -511.411369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.411369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.938311 (E_RNA) where: Base-Base interactions energy: -335.988 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.122 local terms energy: -175.828410 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -47.391 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: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -506.002734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.002734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.353234 (E_RNA) where: Base-Base interactions energy: -323.386 where: short stacking energy: -148.799 Base-Backbone interact. energy: -0.013 local terms energy: -182.954001 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -481.079319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.079319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.380263 (E_RNA) where: Base-Base interactions energy: -307.217 where: short stacking energy: -139.833 Base-Backbone interact. energy: -1.743 local terms energy: -172.421018 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -454.361450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.361450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.745051 (E_RNA) where: Base-Base interactions energy: -292.529 where: short stacking energy: -135.234 Base-Backbone interact. energy: -0.197 local terms energy: -162.018583 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -39.012 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: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -422.508602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.508602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.867770 (E_RNA) where: Base-Base interactions energy: -268.328 where: short stacking energy: -122.432 Base-Backbone interact. energy: -0.532 local terms energy: -154.007746 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -32.128 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: 344 Temperature: 1.150000 Total energy: -425.940608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.940608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.015019 (E_RNA) where: Base-Base interactions energy: -274.291 where: short stacking energy: -126.017 Base-Backbone interact. energy: -0.201 local terms energy: -151.523606 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -402.506592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.506592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.018387 (E_RNA) where: Base-Base interactions energy: -256.183 where: short stacking energy: -117.843 Base-Backbone interact. energy: -0.507 local terms energy: -146.328663 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -369.123077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.123077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.373535 (E_RNA) where: Base-Base interactions energy: -248.786 where: short stacking energy: -97.409 Base-Backbone interact. energy: -0.787 local terms energy: -119.800341 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -18.534 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: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -408.799361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.799361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.702786 (E_RNA) where: Base-Base interactions energy: -267.990 where: short stacking energy: -122.447 Base-Backbone interact. energy: -0.335 local terms energy: -141.377588 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -352.554300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.554300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.219016 (E_RNA) where: Base-Base interactions energy: -210.822 where: short stacking energy: -92.698 Base-Backbone interact. energy: -0.174 local terms energy: -142.223022 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -31.085 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: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -508.901944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.901944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.412802 (E_RNA) where: Base-Base interactions energy: -332.861 where: short stacking energy: -154.131 Base-Backbone interact. energy: 0.240 local terms energy: -176.792129 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -48.154 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: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -486.892609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.892609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.033051 (E_RNA) where: Base-Base interactions energy: -320.883 where: short stacking energy: -172.557 Base-Backbone interact. energy: -0.388 local terms energy: -165.762234 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -502.444893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.444893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.889277 (E_RNA) where: Base-Base interactions energy: -328.652 where: short stacking energy: -146.293 Base-Backbone interact. energy: -0.398 local terms energy: -173.839720 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -442.808443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.808443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.219098 (E_RNA) where: Base-Base interactions energy: -273.007 where: short stacking energy: -128.449 Base-Backbone interact. energy: -0.418 local terms energy: -169.794446 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -41.333 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: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -427.091963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.091963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.747409 (E_RNA) where: Base-Base interactions energy: -268.690 where: short stacking energy: -129.110 Base-Backbone interact. energy: -0.627 local terms energy: -158.430482 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -39.016 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: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -423.680445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.680445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.891457 (E_RNA) where: Base-Base interactions energy: -276.632 where: short stacking energy: -129.680 Base-Backbone interact. energy: -0.444 local terms energy: -146.815122 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -411.177994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.177994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.266046 (E_RNA) where: Base-Base interactions energy: -272.128 where: short stacking energy: -123.360 Base-Backbone interact. energy: -0.110 local terms energy: -139.027643 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -397.961520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.961520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.466230 (E_RNA) where: Base-Base interactions energy: -243.560 where: short stacking energy: -104.420 Base-Backbone interact. energy: 0.459 local terms energy: -155.365410 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -380.799401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.799401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.809863 (E_RNA) where: Base-Base interactions energy: -252.112 where: short stacking energy: -126.695 Base-Backbone interact. energy: -0.767 local terms energy: -128.930230 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -342.470800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.470800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.773075 (E_RNA) where: Base-Base interactions energy: -222.847 where: short stacking energy: -98.569 Base-Backbone interact. energy: -0.353 local terms energy: -119.573193 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -21.248 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: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -519.840170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.840170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.296714 (E_RNA) where: Base-Base interactions energy: -339.552 where: short stacking energy: -174.311 Base-Backbone interact. energy: -0.685 local terms energy: -180.059382 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -52.754 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: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -485.815273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.815273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.958386 (E_RNA) where: Base-Base interactions energy: -311.371 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.527 local terms energy: -174.060387 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -457.450393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.450393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.765471 (E_RNA) where: Base-Base interactions energy: -301.545 where: short stacking energy: -134.427 Base-Backbone interact. energy: -0.188 local terms energy: -156.032509 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -40.123 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: 346 Temperature: 1.050000 Total energy: -485.151829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.151829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.695978 (E_RNA) where: Base-Base interactions energy: -328.714 where: short stacking energy: -149.229 Base-Backbone interact. energy: 0.088 local terms energy: -157.069879 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -442.038494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.038494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.064967 (E_RNA) where: Base-Base interactions energy: -283.594 where: short stacking energy: -137.277 Base-Backbone interact. energy: -0.135 local terms energy: -158.335769 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -416.279308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.279308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.790227 (E_RNA) where: Base-Base interactions energy: -273.728 where: short stacking energy: -136.434 Base-Backbone interact. energy: 0.001 local terms energy: -143.063010 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -41.092 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: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -407.774201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.774201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.994349 (E_RNA) where: Base-Base interactions energy: -261.314 where: short stacking energy: -120.481 Base-Backbone interact. energy: 1.084 local terms energy: -147.764242 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -35.561 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: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -393.228296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.228296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.154260 (E_RNA) where: Base-Base interactions energy: -250.071 where: short stacking energy: -111.202 Base-Backbone interact. energy: -0.054 local terms energy: -144.029222 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -35.908 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: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -391.926657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.926657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.326163 (E_RNA) where: Base-Base interactions energy: -250.928 where: short stacking energy: -112.925 Base-Backbone interact. energy: -0.266 local terms energy: -142.132254 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -331.021687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.021687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.904025 (E_RNA) where: Base-Base interactions energy: -207.913 where: short stacking energy: -86.659 Base-Backbone interact. energy: -0.300 local terms energy: -123.691273 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -517.744462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.744462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.116451 (E_RNA) where: Base-Base interactions energy: -336.221 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.063 local terms energy: -181.832862 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -499.350846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.350846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.375650 (E_RNA) where: Base-Base interactions energy: -317.775 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.069 local terms energy: -181.531647 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -458.994433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.994433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.840651 (E_RNA) where: Base-Base interactions energy: -299.994 where: short stacking energy: -150.243 Base-Backbone interact. energy: -0.043 local terms energy: -159.803608 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -42.657 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: 347 Temperature: 1.050000 Total energy: -494.772161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.772161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.359360 (E_RNA) where: Base-Base interactions energy: -319.847 where: short stacking energy: -139.446 Base-Backbone interact. energy: -0.457 local terms energy: -175.055681 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -454.108706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.108706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.161315 (E_RNA) where: Base-Base interactions energy: -293.030 where: short stacking energy: -139.663 Base-Backbone interact. energy: -0.009 local terms energy: -161.122830 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -41.780 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: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -426.856401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.856401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.231890 (E_RNA) where: Base-Base interactions energy: -286.579 where: short stacking energy: -114.396 Base-Backbone interact. energy: -0.211 local terms energy: -140.442217 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -400.070213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.070213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.758818 (E_RNA) where: Base-Base interactions energy: -250.472 where: short stacking energy: -122.938 Base-Backbone interact. energy: -0.422 local terms energy: -149.865079 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -32.121 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: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -416.052168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.052168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.146608 (E_RNA) where: Base-Base interactions energy: -264.187 where: short stacking energy: -117.698 Base-Backbone interact. energy: -0.080 local terms energy: -151.879869 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -40.703 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: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -378.624776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.624776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.045552 (E_RNA) where: Base-Base interactions energy: -243.566 where: short stacking energy: -109.404 Base-Backbone interact. energy: 0.316 local terms energy: -135.795361 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -34.756 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: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -353.137318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.137318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.227341 (E_RNA) where: Base-Base interactions energy: -211.125 where: short stacking energy: -80.346 Base-Backbone interact. energy: -0.121 local terms energy: -141.981307 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -26.774 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: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -532.327739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.327739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.556711 (E_RNA) where: Base-Base interactions energy: -346.372 where: short stacking energy: -174.054 Base-Backbone interact. energy: -0.003 local terms energy: -186.181888 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -470.438068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.438068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.568895 (E_RNA) where: Base-Base interactions energy: -307.090 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.090 local terms energy: -163.388708 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -49.654 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: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -493.995917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.995917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.648585 (E_RNA) where: Base-Base interactions energy: -332.364 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.336 local terms energy: -161.948131 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -45.937 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: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -471.846450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.846450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.313266 (E_RNA) where: Base-Base interactions energy: -300.406 where: short stacking energy: -146.487 Base-Backbone interact. energy: -0.011 local terms energy: -171.896869 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -44.211 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: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -448.272264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.272264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.698961 (E_RNA) where: Base-Base interactions energy: -303.940 where: short stacking energy: -131.888 Base-Backbone interact. energy: -0.341 local terms energy: -144.417879 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -431.211976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.211976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.555373 (E_RNA) where: Base-Base interactions energy: -285.404 where: short stacking energy: -129.359 Base-Backbone interact. energy: -0.916 local terms energy: -145.235989 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -415.421026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.421026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.583794 (E_RNA) where: Base-Base interactions energy: -263.980 where: short stacking energy: -121.707 Base-Backbone interact. energy: -0.773 local terms energy: -150.831043 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -39.391 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: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -388.293010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.293010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.039101 (E_RNA) where: Base-Base interactions energy: -243.060 where: short stacking energy: -115.135 Base-Backbone interact. energy: 0.047 local terms energy: -147.026218 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -389.367667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.367667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.891748 (E_RNA) where: Base-Base interactions energy: -252.189 where: short stacking energy: -108.310 Base-Backbone interact. energy: 1.743 local terms energy: -139.445426 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -314.599707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.599707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.710420 (E_RNA) where: Base-Base interactions energy: -231.643 where: short stacking energy: -93.140 Base-Backbone interact. energy: 3.623 local terms energy: -87.690467 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -21.227 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: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -525.031604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.031604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.289548 (E_RNA) where: Base-Base interactions energy: -339.654 where: short stacking energy: -176.685 Base-Backbone interact. energy: -0.018 local terms energy: -185.617357 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -509.328369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.328369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.991054 (E_RNA) where: Base-Base interactions energy: -330.693 where: short stacking energy: -156.592 Base-Backbone interact. energy: 0.052 local terms energy: -179.349484 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -473.234330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.234330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.629116 (E_RNA) where: Base-Base interactions energy: -317.308 where: short stacking energy: -160.022 Base-Backbone interact. energy: 1.145 local terms energy: -157.466356 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -469.517556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.517556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.527003 (E_RNA) where: Base-Base interactions energy: -308.834 where: short stacking energy: -142.913 Base-Backbone interact. energy: -0.104 local terms energy: -160.589332 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -40.080 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: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -432.895797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.895797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.915820 (E_RNA) where: Base-Base interactions energy: -272.973 where: short stacking energy: -129.110 Base-Backbone interact. energy: -0.076 local terms energy: -159.866712 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -416.723259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.723259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.105029 (E_RNA) where: Base-Base interactions energy: -266.313 where: short stacking energy: -123.976 Base-Backbone interact. energy: -0.531 local terms energy: -150.260558 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -415.088805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.088805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.711848 (E_RNA) where: Base-Base interactions energy: -270.713 where: short stacking energy: -118.610 Base-Backbone interact. energy: -0.384 local terms energy: -144.615558 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -396.493294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.493294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.588542 (E_RNA) where: Base-Base interactions energy: -259.383 where: short stacking energy: -117.192 Base-Backbone interact. energy: 0.277 local terms energy: -138.483402 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -26.851 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: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -384.907980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.907980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.287902 (E_RNA) where: Base-Base interactions energy: -253.276 where: short stacking energy: -122.688 Base-Backbone interact. energy: -0.429 local terms energy: -131.582981 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -305.295549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.295549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.474601 (E_RNA) where: Base-Base interactions energy: -189.522 where: short stacking energy: -84.360 Base-Backbone interact. energy: -0.048 local terms energy: -116.904275 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -523.984966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.984966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.281815 (E_RNA) where: Base-Base interactions energy: -349.401 where: short stacking energy: -175.300 Base-Backbone interact. energy: -0.055 local terms energy: -174.825283 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -55.404 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -508.083584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.083584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.161829 (E_RNA) where: Base-Base interactions energy: -333.879 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.099 local terms energy: -175.184014 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -48.941 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: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -483.201529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.201529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.622372 (E_RNA) where: Base-Base interactions energy: -317.868 where: short stacking energy: -148.566 Base-Backbone interact. energy: -0.222 local terms energy: -165.532734 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -37.770 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: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -446.960286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.960286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.452711 (E_RNA) where: Base-Base interactions energy: -278.753 where: short stacking energy: -134.995 Base-Backbone interact. energy: 0.802 local terms energy: -169.501245 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -42.196 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: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -431.412551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.412551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.421209 (E_RNA) where: Base-Base interactions energy: -280.789 where: short stacking energy: -132.408 Base-Backbone interact. energy: 1.028 local terms energy: -151.660167 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -33.916 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: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -439.106480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.106480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.524523 (E_RNA) where: Base-Base interactions energy: -284.994 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.462 local terms energy: -154.068552 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -407.118249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.118249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.624480 (E_RNA) where: Base-Base interactions energy: -257.788 where: short stacking energy: -113.476 Base-Backbone interact. energy: 0.706 local terms energy: -150.542676 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -32.341 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: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -401.214516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.214516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.225632 (E_RNA) where: Base-Base interactions energy: -261.111 where: short stacking energy: -111.666 Base-Backbone interact. energy: -0.597 local terms energy: -139.516715 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -366.982096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.982096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.095935 (E_RNA) where: Base-Base interactions energy: -224.413 where: short stacking energy: -89.678 Base-Backbone interact. energy: -0.381 local terms energy: -142.301417 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -29.724 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: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -305.092245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.092245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.432677 (E_RNA) where: Base-Base interactions energy: -199.632 where: short stacking energy: -82.808 Base-Backbone interact. energy: -0.149 local terms energy: -108.651638 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -14.986 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: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -529.229453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.229453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.585521 (E_RNA) where: Base-Base interactions energy: -342.055 where: short stacking energy: -174.349 Base-Backbone interact. energy: -0.295 local terms energy: -187.235575 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -55.642 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: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -493.097037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.097037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.756160 (E_RNA) where: Base-Base interactions energy: -333.224 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.383 local terms energy: -160.148746 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -488.785321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.785321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.046995 (E_RNA) where: Base-Base interactions energy: -318.061 where: short stacking energy: -148.507 Base-Backbone interact. energy: -0.417 local terms energy: -170.569417 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -41.291 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: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -437.504568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.504568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.659021 (E_RNA) where: Base-Base interactions energy: -285.470 where: short stacking energy: -139.853 Base-Backbone interact. energy: -0.043 local terms energy: -152.146362 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -432.605150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.605150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.126149 (E_RNA) where: Base-Base interactions energy: -269.817 where: short stacking energy: -119.029 Base-Backbone interact. energy: -0.421 local terms energy: -162.888580 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -39.700 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: 351 Temperature: 1.150000 Total energy: -430.008219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.008219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.155997 (E_RNA) where: Base-Base interactions energy: -283.731 where: short stacking energy: -141.245 Base-Backbone interact. energy: -0.016 local terms energy: -146.409694 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -43.165 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: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -409.123003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.123003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.647414 (E_RNA) where: Base-Base interactions energy: -263.155 where: short stacking energy: -119.042 Base-Backbone interact. energy: 0.218 local terms energy: -146.710011 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -36.295 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: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -394.185556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.185556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.374248 (E_RNA) where: Base-Base interactions energy: -262.725 where: short stacking energy: -116.984 Base-Backbone interact. energy: 0.389 local terms energy: -132.037660 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -35.750 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: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -369.421979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.421979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.756006 (E_RNA) where: Base-Base interactions energy: -246.499 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.201 local terms energy: -123.055499 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -307.470972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.470972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.460833 (E_RNA) where: Base-Base interactions energy: -201.421 where: short stacking energy: -80.325 Base-Backbone interact. energy: 1.592 local terms energy: -110.631209 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -10.040 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -522.058637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.058637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.315575 (E_RNA) where: Base-Base interactions energy: -344.378 where: short stacking energy: -175.909 Base-Backbone interact. energy: -0.006 local terms energy: -177.931728 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -53.586 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: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -489.796613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.796613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.049525 (E_RNA) where: Base-Base interactions energy: -327.034 where: short stacking energy: -141.981 Base-Backbone interact. energy: 0.271 local terms energy: -163.286421 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -38.943 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: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -487.981300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.981300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.407934 (E_RNA) where: Base-Base interactions energy: -326.828 where: short stacking energy: -154.922 Base-Backbone interact. energy: -0.126 local terms energy: -161.453310 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -442.850919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.850919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.086460 (E_RNA) where: Base-Base interactions energy: -290.353 where: short stacking energy: -141.344 Base-Backbone interact. energy: 0.500 local terms energy: -153.234112 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -454.645784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.645784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.010947 (E_RNA) where: Base-Base interactions energy: -291.468 where: short stacking energy: -142.309 Base-Backbone interact. energy: -0.043 local terms energy: -163.500380 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -44.091 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: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -433.077479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.077479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.216485 (E_RNA) where: Base-Base interactions energy: -276.137 where: short stacking energy: -132.325 Base-Backbone interact. energy: -0.106 local terms energy: -156.973594 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -409.375311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.375311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.476586 (E_RNA) where: Base-Base interactions energy: -259.787 where: short stacking energy: -119.749 Base-Backbone interact. energy: -0.223 local terms energy: -149.466397 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -401.220335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.220335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.977831 (E_RNA) where: Base-Base interactions energy: -251.731 where: short stacking energy: -122.819 Base-Backbone interact. energy: -0.005 local terms energy: -150.242162 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -380.561507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.561507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.970291 (E_RNA) where: Base-Base interactions energy: -236.462 where: short stacking energy: -105.223 Base-Backbone interact. energy: -0.268 local terms energy: -144.240706 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -319.580393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.580393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.906066 (E_RNA) where: Base-Base interactions energy: -201.790 where: short stacking energy: -90.160 Base-Backbone interact. energy: 0.548 local terms energy: -120.663869 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -20.609 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: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -519.131779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.131779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.187318 (E_RNA) where: Base-Base interactions energy: -339.666 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.425 local terms energy: -179.096687 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -497.273052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.273052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.908713 (E_RNA) where: Base-Base interactions energy: -316.179 where: short stacking energy: -148.509 Base-Backbone interact. energy: -0.106 local terms energy: -181.623196 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -46.029 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: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -487.379604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.379604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.589312 (E_RNA) where: Base-Base interactions energy: -318.865 where: short stacking energy: -140.222 Base-Backbone interact. energy: 0.162 local terms energy: -169.886123 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -48.809 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: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -485.418200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.418200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.570698 (E_RNA) where: Base-Base interactions energy: -316.894 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.016 local terms energy: -168.661139 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -436.567388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.567388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.275587 (E_RNA) where: Base-Base interactions energy: -279.199 where: short stacking energy: -132.287 Base-Backbone interact. energy: -0.041 local terms energy: -158.035562 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -42.354 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: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -420.876200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.876200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.371648 (E_RNA) where: Base-Base interactions energy: -271.385 where: short stacking energy: -130.427 Base-Backbone interact. energy: -0.073 local terms energy: -149.913457 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -424.533219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.533219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.656074 (E_RNA) where: Base-Base interactions energy: -258.361 where: short stacking energy: -113.128 Base-Backbone interact. energy: -0.064 local terms energy: -166.230442 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -403.441252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.441252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.895442 (E_RNA) where: Base-Base interactions energy: -256.143 where: short stacking energy: -119.011 Base-Backbone interact. energy: -0.014 local terms energy: -147.737547 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -39.678 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: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -360.884222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.884222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.986247 (E_RNA) where: Base-Base interactions energy: -229.816 where: short stacking energy: -95.532 Base-Backbone interact. energy: 0.903 local terms energy: -132.072918 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -20.979 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -312.163127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.163127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.882169 (E_RNA) where: Base-Base interactions energy: -203.601 where: short stacking energy: -79.962 Base-Backbone interact. energy: -0.806 local terms energy: -111.474909 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -13.813 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -518.999799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.999799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.396362 (E_RNA) where: Base-Base interactions energy: -343.294 where: short stacking energy: -172.556 Base-Backbone interact. energy: -0.543 local terms energy: -175.559151 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -494.840645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.840645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.437547 (E_RNA) where: Base-Base interactions energy: -338.593 where: short stacking energy: -160.614 Base-Backbone interact. energy: 0.357 local terms energy: -157.201057 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -51.229 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: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -510.135774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.135774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.804691 (E_RNA) where: Base-Base interactions energy: -338.085 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.056 local terms energy: -172.664525 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -472.342375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.342375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.008286 (E_RNA) where: Base-Base interactions energy: -303.222 where: short stacking energy: -143.624 Base-Backbone interact. energy: -0.100 local terms energy: -169.685649 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -43.308 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: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -449.423493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.423493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.711782 (E_RNA) where: Base-Base interactions energy: -290.690 where: short stacking energy: -138.241 Base-Backbone interact. energy: 4.699 local terms energy: -163.721463 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -39.974 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: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -443.116217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.116217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.530094 (E_RNA) where: Base-Base interactions energy: -279.890 where: short stacking energy: -144.402 Base-Backbone interact. energy: -0.160 local terms energy: -163.479772 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -420.534467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.534467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.870479 (E_RNA) where: Base-Base interactions energy: -271.074 where: short stacking energy: -124.777 Base-Backbone interact. energy: -0.626 local terms energy: -149.169829 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -38.746 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: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -404.154066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.154066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.747667 (E_RNA) where: Base-Base interactions energy: -264.668 where: short stacking energy: -127.430 Base-Backbone interact. energy: -0.190 local terms energy: -139.888999 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -318.260922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.260922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.331794 (E_RNA) where: Base-Base interactions energy: -200.590 where: short stacking energy: -83.883 Base-Backbone interact. energy: -0.634 local terms energy: -118.107536 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -23.585 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: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -353.376078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.376078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.754023 (E_RNA) where: Base-Base interactions energy: -223.033 where: short stacking energy: -101.299 Base-Backbone interact. energy: -0.660 local terms energy: -130.061055 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -27.859 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: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -522.998159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.998159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.352632 (E_RNA) where: Base-Base interactions energy: -347.033 where: short stacking energy: -174.955 Base-Backbone interact. energy: -0.028 local terms energy: -176.291130 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -495.145479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.145479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.736253 (E_RNA) where: Base-Base interactions energy: -328.849 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.240 local terms energy: -166.647839 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -40.769 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: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -489.231195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.231195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.398729 (E_RNA) where: Base-Base interactions energy: -315.765 where: short stacking energy: -139.415 Base-Backbone interact. energy: -0.048 local terms energy: -173.586210 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -456.173949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.173949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.009357 (E_RNA) where: Base-Base interactions energy: -298.328 where: short stacking energy: -141.705 Base-Backbone interact. energy: -0.149 local terms energy: -158.531881 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -41.140 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: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -471.533192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.533192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.381080 (E_RNA) where: Base-Base interactions energy: -310.639 where: short stacking energy: -143.704 Base-Backbone interact. energy: -0.096 local terms energy: -161.646462 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -39.468 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: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -407.880301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.880301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.094289 (E_RNA) where: Base-Base interactions energy: -273.807 where: short stacking energy: -124.316 Base-Backbone interact. energy: -0.503 local terms energy: -133.784104 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -403.232604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.232604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.730991 (E_RNA) where: Base-Base interactions energy: -255.254 where: short stacking energy: -112.564 Base-Backbone interact. energy: 2.549 local terms energy: -151.026056 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -33.805 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -395.608566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.608566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.931599 (E_RNA) where: Base-Base interactions energy: -252.396 where: short stacking energy: -122.480 Base-Backbone interact. energy: -0.546 local terms energy: -142.990267 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -32.287 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: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -343.128903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.128903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.635302 (E_RNA) where: Base-Base interactions energy: -224.055 where: short stacking energy: -101.119 Base-Backbone interact. energy: -0.550 local terms energy: -119.030417 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -27.198 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: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -359.528678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.528678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.222835 (E_RNA) where: Base-Base interactions energy: -228.437 where: short stacking energy: -93.446 Base-Backbone interact. energy: 0.941 local terms energy: -132.726013 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -29.747 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: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -535.422626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.422626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.146072 (E_RNA) where: Base-Base interactions energy: -345.405 where: short stacking energy: -179.959 Base-Backbone interact. energy: -0.159 local terms energy: -190.582167 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -53.712 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -495.242837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.242837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.820996 (E_RNA) where: Base-Base interactions energy: -317.888 where: short stacking energy: -148.311 Base-Backbone interact. energy: -0.097 local terms energy: -177.835699 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -456.870824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.870824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.251941 (E_RNA) where: Base-Base interactions energy: -297.328 where: short stacking energy: -148.470 Base-Backbone interact. energy: -0.188 local terms energy: -159.735924 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -469.110253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.110253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.616960 (E_RNA) where: Base-Base interactions energy: -300.001 where: short stacking energy: -132.878 Base-Backbone interact. energy: 0.467 local terms energy: -170.083112 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -41.091 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: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -435.994299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.994299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.670689 (E_RNA) where: Base-Base interactions energy: -276.140 where: short stacking energy: -135.262 Base-Backbone interact. energy: -0.487 local terms energy: -160.043050 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -40.793 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: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -426.322267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.322267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.205767 (E_RNA) where: Base-Base interactions energy: -280.211 where: short stacking energy: -132.275 Base-Backbone interact. energy: 1.313 local terms energy: -148.308299 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -42.084 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: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -410.880847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.880847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.928323 (E_RNA) where: Base-Base interactions energy: -272.023 where: short stacking energy: -125.744 Base-Backbone interact. energy: -0.143 local terms energy: -138.762292 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -389.926240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.926240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.496632 (E_RNA) where: Base-Base interactions energy: -242.782 where: short stacking energy: -109.472 Base-Backbone interact. energy: -0.633 local terms energy: -147.081059 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -28.597 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: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -372.543383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.543383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.117691 (E_RNA) where: Base-Base interactions energy: -244.118 where: short stacking energy: -112.239 Base-Backbone interact. energy: -0.866 local terms energy: -128.134025 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -30.642 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: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -372.392721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.392721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.370398 (E_RNA) where: Base-Base interactions energy: -250.354 where: short stacking energy: -107.163 Base-Backbone interact. energy: 1.312 local terms energy: -124.328043 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -33.260 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: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -522.416607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.416607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.002917 (E_RNA) where: Base-Base interactions energy: -340.854 where: short stacking energy: -171.305 Base-Backbone interact. energy: 1.310 local terms energy: -183.458932 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -52.509 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: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -492.554768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.554768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.902170 (E_RNA) where: Base-Base interactions energy: -326.896 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.145 local terms energy: -165.861006 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -44.634 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: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -454.915560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.915560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.908225 (E_RNA) where: Base-Base interactions energy: -283.806 where: short stacking energy: -142.932 Base-Backbone interact. energy: -0.237 local terms energy: -171.865489 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -40.395 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: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -472.519027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.519027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.006257 (E_RNA) where: Base-Base interactions energy: -312.046 where: short stacking energy: -129.677 Base-Backbone interact. energy: -0.377 local terms energy: -160.583136 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -39.973 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: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -449.170444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.170444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.624767 (E_RNA) where: Base-Base interactions energy: -297.976 where: short stacking energy: -149.101 Base-Backbone interact. energy: 0.635 local terms energy: -152.283740 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -412.253412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.253412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.431075 (E_RNA) where: Base-Base interactions energy: -272.112 where: short stacking energy: -122.680 Base-Backbone interact. energy: -0.417 local terms energy: -139.902260 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -421.249958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.249958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.561107 (E_RNA) where: Base-Base interactions energy: -272.531 where: short stacking energy: -115.245 Base-Backbone interact. energy: -0.939 local terms energy: -148.091249 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -409.257617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.257617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.867813 (E_RNA) where: Base-Base interactions energy: -265.542 where: short stacking energy: -118.155 Base-Backbone interact. energy: -1.119 local terms energy: -143.206187 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -358.627919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.627919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.303086 (E_RNA) where: Base-Base interactions energy: -229.981 where: short stacking energy: -104.901 Base-Backbone interact. energy: -1.043 local terms energy: -128.279267 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -26.438 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: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -361.145877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.145877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.433972 (E_RNA) where: Base-Base interactions energy: -227.992 where: short stacking energy: -88.668 Base-Backbone interact. energy: 0.293 local terms energy: -133.735134 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -21.892 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: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -542.102214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.102214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.358817 (E_RNA) where: Base-Base interactions energy: -351.782 where: short stacking energy: -184.709 Base-Backbone interact. energy: -0.004 local terms energy: -190.573707 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -60.065 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: 358 Temperature: 0.950000 Total energy: -505.697132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.697132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.715020 (E_RNA) where: Base-Base interactions energy: -339.156 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.224 local terms energy: -166.334706 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -503.237716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.237716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.857734 (E_RNA) where: Base-Base interactions energy: -341.469 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.155 local terms energy: -162.233712 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -45.180 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: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -462.002880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.002880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.359415 (E_RNA) where: Base-Base interactions energy: -287.450 where: short stacking energy: -150.955 Base-Backbone interact. energy: -0.036 local terms energy: -174.872634 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -466.947398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.947398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.348424 (E_RNA) where: Base-Base interactions energy: -303.175 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.479 local terms energy: -163.694249 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -408.411624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.411624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.539777 (E_RNA) where: Base-Base interactions energy: -278.368 where: short stacking energy: -121.117 Base-Backbone interact. energy: -0.238 local terms energy: -129.933385 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -27.655 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: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -403.964315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.964315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.239052 (E_RNA) where: Base-Base interactions energy: -273.681 where: short stacking energy: -119.928 Base-Backbone interact. energy: -0.385 local terms energy: -130.173505 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -381.026033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.026033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.445291 (E_RNA) where: Base-Base interactions energy: -247.382 where: short stacking energy: -104.557 Base-Backbone interact. energy: -0.240 local terms energy: -134.822680 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -375.135889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.135889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.334452 (E_RNA) where: Base-Base interactions energy: -244.099 where: short stacking energy: -93.565 Base-Backbone interact. energy: -1.070 local terms energy: -130.166093 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -378.988804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.988804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.448335 (E_RNA) where: Base-Base interactions energy: -235.191 where: short stacking energy: -99.954 Base-Backbone interact. energy: -0.780 local terms energy: -143.476879 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -28.795 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: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -515.851501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.851501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.095955 (E_RNA) where: Base-Base interactions energy: -340.950 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.061 local terms energy: -175.085092 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -50.515 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: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -510.637560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.637560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.835373 (E_RNA) where: Base-Base interactions energy: -341.737 where: short stacking energy: -157.914 Base-Backbone interact. energy: -0.023 local terms energy: -169.075942 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -47.671 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: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -484.164353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.164353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.082052 (E_RNA) where: Base-Base interactions energy: -329.953 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.159 local terms energy: -154.969649 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -46.376 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: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -461.077757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.077757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.573828 (E_RNA) where: Base-Base interactions energy: -296.370 where: short stacking energy: -142.182 Base-Backbone interact. energy: -0.003 local terms energy: -165.200920 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -435.462540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.462540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.825980 (E_RNA) where: Base-Base interactions energy: -285.649 where: short stacking energy: -124.319 Base-Backbone interact. energy: -0.220 local terms energy: -149.956954 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -423.191262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.191262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.255141 (E_RNA) where: Base-Base interactions energy: -267.617 where: short stacking energy: -124.627 Base-Backbone interact. energy: 1.258 local terms energy: -156.895745 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -37.658 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: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -406.280166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.280166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.468154 (E_RNA) where: Base-Base interactions energy: -263.905 where: short stacking energy: -125.894 Base-Backbone interact. energy: -0.325 local terms energy: -142.237847 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -33.229 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: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -403.984058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.984058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.431504 (E_RNA) where: Base-Base interactions energy: -254.675 where: short stacking energy: -109.552 Base-Backbone interact. energy: -0.758 local terms energy: -148.997928 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -28.627 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -401.988189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.988189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.469825 (E_RNA) where: Base-Base interactions energy: -263.935 where: short stacking energy: -119.273 Base-Backbone interact. energy: -0.535 local terms energy: -137.999231 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -35.415 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: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -382.205814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.205814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.773824 (E_RNA) where: Base-Base interactions energy: -258.498 where: short stacking energy: -116.295 Base-Backbone interact. energy: -0.189 local terms energy: -124.086462 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -31.011 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: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -520.026544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.026544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.189620 (E_RNA) where: Base-Base interactions energy: -342.518 where: short stacking energy: -150.523 Base-Backbone interact. energy: 0.541 local terms energy: -178.212824 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -47.788 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: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -497.618447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.618447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.588766 (E_RNA) where: Base-Base interactions energy: -325.415 where: short stacking energy: -160.940 Base-Backbone interact. energy: 2.197 local terms energy: -175.370690 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -493.791251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.791251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.167669 (E_RNA) where: Base-Base interactions energy: -316.891 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.043 local terms energy: -177.233812 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.085 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: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -452.047528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.047528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.257782 (E_RNA) where: Base-Base interactions energy: -293.473 where: short stacking energy: -138.673 Base-Backbone interact. energy: -0.092 local terms energy: -158.693067 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -435.105383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.105383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.403447 (E_RNA) where: Base-Base interactions energy: -291.258 where: short stacking energy: -154.503 Base-Backbone interact. energy: -0.495 local terms energy: -143.650460 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -417.532633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.532633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.146135 (E_RNA) where: Base-Base interactions energy: -267.003 where: short stacking energy: -122.098 Base-Backbone interact. energy: -0.381 local terms energy: -150.762306 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -419.926626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.926626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.333426 (E_RNA) where: Base-Base interactions energy: -265.364 where: short stacking energy: -128.010 Base-Backbone interact. energy: -0.147 local terms energy: -154.822639 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -391.016855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.016855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.459654 (E_RNA) where: Base-Base interactions energy: -274.288 where: short stacking energy: -127.872 Base-Backbone interact. energy: -0.140 local terms energy: -117.032115 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -396.062134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.062134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.932144 (E_RNA) where: Base-Base interactions energy: -263.159 where: short stacking energy: -122.763 Base-Backbone interact. energy: -0.504 local terms energy: -133.268614 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -376.073250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.073250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.499209 (E_RNA) where: Base-Base interactions energy: -241.033 where: short stacking energy: -101.763 Base-Backbone interact. energy: -1.437 local terms energy: -134.028996 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -26.725 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: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -513.429649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.429649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.574180 (E_RNA) where: Base-Base interactions energy: -341.349 where: short stacking energy: -152.222 Base-Backbone interact. energy: -0.107 local terms energy: -172.118110 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -47.084 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: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -509.744432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.744432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.638966 (E_RNA) where: Base-Base interactions energy: -328.475 where: short stacking energy: -157.385 Base-Backbone interact. energy: -0.483 local terms energy: -181.680571 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -47.464 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: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -498.511505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.511505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.652914 (E_RNA) where: Base-Base interactions energy: -328.753 where: short stacking energy: -165.950 Base-Backbone interact. energy: 0.076 local terms energy: -169.976330 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -52.644 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -449.577938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.577938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.941290 (E_RNA) where: Base-Base interactions energy: -291.996 where: short stacking energy: -122.484 Base-Backbone interact. energy: -0.573 local terms energy: -157.372091 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -445.851687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.851687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.990054 (E_RNA) where: Base-Base interactions energy: -295.095 where: short stacking energy: -147.786 Base-Backbone interact. energy: 0.285 local terms energy: -151.180643 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -419.584720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.584720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.932199 (E_RNA) where: Base-Base interactions energy: -266.170 where: short stacking energy: -128.869 Base-Backbone interact. energy: -0.179 local terms energy: -153.583487 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -39.117 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: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -415.549096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.549096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.904168 (E_RNA) where: Base-Base interactions energy: -273.588 where: short stacking energy: -135.967 Base-Backbone interact. energy: -0.208 local terms energy: -142.107651 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -413.657054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.657054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.903658 (E_RNA) where: Base-Base interactions energy: -273.617 where: short stacking energy: -118.970 Base-Backbone interact. energy: -0.398 local terms energy: -139.888003 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -33.917 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: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -376.839539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.839539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.605128 (E_RNA) where: Base-Base interactions energy: -256.920 where: short stacking energy: -123.140 Base-Backbone interact. energy: -0.310 local terms energy: -120.374323 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -350.482649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.482649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.656184 (E_RNA) where: Base-Base interactions energy: -221.747 where: short stacking energy: -81.872 Base-Backbone interact. energy: -0.568 local terms energy: -128.340734 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -20.708 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: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -515.811343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.811343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.430694 (E_RNA) where: Base-Base interactions energy: -334.373 where: short stacking energy: -154.421 Base-Backbone interact. energy: -1.076 local terms energy: -180.981393 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -48.471 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: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -492.489203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.489203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.918380 (E_RNA) where: Base-Base interactions energy: -324.892 where: short stacking energy: -144.803 Base-Backbone interact. energy: 0.017 local terms energy: -168.042737 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -483.900007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.900007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.438117 (E_RNA) where: Base-Base interactions energy: -320.721 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.094 local terms energy: -163.623455 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -450.384682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.384682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.504697 (E_RNA) where: Base-Base interactions energy: -294.510 where: short stacking energy: -139.679 Base-Backbone interact. energy: -0.271 local terms energy: -155.723549 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -37.213 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: 362 Temperature: 1.100000 Total energy: -430.445183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.445183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.595205 (E_RNA) where: Base-Base interactions energy: -270.919 where: short stacking energy: -133.218 Base-Backbone interact. energy: -0.444 local terms energy: -159.232415 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -396.130873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.130873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.457268 (E_RNA) where: Base-Base interactions energy: -268.548 where: short stacking energy: -122.390 Base-Backbone interact. energy: -0.351 local terms energy: -127.557836 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -31.548 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: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -407.769640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.769640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.850290 (E_RNA) where: Base-Base interactions energy: -263.227 where: short stacking energy: -116.647 Base-Backbone interact. energy: 0.146 local terms energy: -145.769260 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -413.160604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.160604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.531295 (E_RNA) where: Base-Base interactions energy: -276.992 where: short stacking energy: -127.012 Base-Backbone interact. energy: -0.084 local terms energy: -136.456262 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -31.756 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: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -405.129849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.129849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.364072 (E_RNA) where: Base-Base interactions energy: -265.192 where: short stacking energy: -124.473 Base-Backbone interact. energy: -0.669 local terms energy: -139.502574 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -33.054 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: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -324.611264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.611264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.717237 (E_RNA) where: Base-Base interactions energy: -210.989 where: short stacking energy: -90.557 Base-Backbone interact. energy: -0.169 local terms energy: -113.559930 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -20.103 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: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -518.666346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.666346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.404416 (E_RNA) where: Base-Base interactions energy: -342.940 where: short stacking energy: -158.777 Base-Backbone interact. energy: -1.326 local terms energy: -175.138369 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -49.971 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: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -486.049948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.049948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.356048 (E_RNA) where: Base-Base interactions energy: -310.185 where: short stacking energy: -155.689 Base-Backbone interact. energy: -0.022 local terms energy: -176.148898 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -490.454764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.454764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.725407 (E_RNA) where: Base-Base interactions energy: -324.424 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.300 local terms energy: -166.000554 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -450.763876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.763876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.013690 (E_RNA) where: Base-Base interactions energy: -287.194 where: short stacking energy: -134.592 Base-Backbone interact. energy: -0.175 local terms energy: -163.643885 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -432.033722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.033722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.281596 (E_RNA) where: Base-Base interactions energy: -280.581 where: short stacking energy: -133.922 Base-Backbone interact. energy: -1.157 local terms energy: -150.543960 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -402.895028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.895028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.130673 (E_RNA) where: Base-Base interactions energy: -258.308 where: short stacking energy: -110.714 Base-Backbone interact. energy: -1.028 local terms energy: -143.793836 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -439.232202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.232202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.739874 (E_RNA) where: Base-Base interactions energy: -283.836 where: short stacking energy: -127.280 Base-Backbone interact. energy: -0.571 local terms energy: -156.333411 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -38.369 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: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -393.196078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.196078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.471538 (E_RNA) where: Base-Base interactions energy: -254.143 where: short stacking energy: -108.824 Base-Backbone interact. energy: -0.212 local terms energy: -140.116805 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -389.069497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.069497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.411897 (E_RNA) where: Base-Base interactions energy: -245.942 where: short stacking energy: -112.786 Base-Backbone interact. energy: -0.323 local terms energy: -144.146858 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -304.188270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.188270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.045765 (E_RNA) where: Base-Base interactions energy: -192.709 where: short stacking energy: -75.796 Base-Backbone interact. energy: -0.148 local terms energy: -114.187897 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -10.010 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: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -527.001024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.001024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.231572 (E_RNA) where: Base-Base interactions energy: -345.021 where: short stacking energy: -162.035 Base-Backbone interact. energy: -1.347 local terms energy: -180.862880 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -46.517 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: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -483.986851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.986851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.239813 (E_RNA) where: Base-Base interactions energy: -314.398 where: short stacking energy: -148.183 Base-Backbone interact. energy: -0.601 local terms energy: -169.241411 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -48.314 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: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -456.731430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.731430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.851971 (E_RNA) where: Base-Base interactions energy: -296.235 where: short stacking energy: -149.225 Base-Backbone interact. energy: -0.279 local terms energy: -160.338760 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -43.362 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: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -466.733765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.733765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.364949 (E_RNA) where: Base-Base interactions energy: -315.312 where: short stacking energy: -146.622 Base-Backbone interact. energy: -0.417 local terms energy: -151.635694 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -41.667 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: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -443.288726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.288726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.412768 (E_RNA) where: Base-Base interactions energy: -286.130 where: short stacking energy: -127.191 Base-Backbone interact. energy: -0.285 local terms energy: -156.997779 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -416.765611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.765611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.973147 (E_RNA) where: Base-Base interactions energy: -276.683 where: short stacking energy: -129.147 Base-Backbone interact. energy: 1.088 local terms energy: -141.377866 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -31.887 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: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -412.224141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.224141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.842711 (E_RNA) where: Base-Base interactions energy: -268.697 where: short stacking energy: -121.603 Base-Backbone interact. energy: -0.062 local terms energy: -144.083135 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -40.233 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: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -412.697353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.697353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.621026 (E_RNA) where: Base-Base interactions energy: -262.749 where: short stacking energy: -112.681 Base-Backbone interact. energy: -0.317 local terms energy: -150.554692 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -41.004 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: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -385.664839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.664839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.917607 (E_RNA) where: Base-Base interactions energy: -248.706 where: short stacking energy: -107.832 Base-Backbone interact. energy: -0.403 local terms energy: -136.808579 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -33.881 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: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -299.364382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.364382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.915348 (E_RNA) where: Base-Base interactions energy: -183.870 where: short stacking energy: -73.183 Base-Backbone interact. energy: 1.000 local terms energy: -117.045315 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -15.898 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -539.220672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.220672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.794262 (E_RNA) where: Base-Base interactions energy: -361.387 where: short stacking energy: -168.886 Base-Backbone interact. energy: 0.542 local terms energy: -178.948817 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -54.234 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: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -508.636414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.636414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.020580 (E_RNA) where: Base-Base interactions energy: -338.484 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.620 local terms energy: -169.916637 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -471.649035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.649035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.259244 (E_RNA) where: Base-Base interactions energy: -301.142 where: short stacking energy: -154.619 Base-Backbone interact. energy: -0.047 local terms energy: -171.070430 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -42.380 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: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -463.058134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.058134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.445712 (E_RNA) where: Base-Base interactions energy: -313.573 where: short stacking energy: -144.224 Base-Backbone interact. energy: -0.023 local terms energy: -149.849344 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -441.182875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.182875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.316120 (E_RNA) where: Base-Base interactions energy: -274.980 where: short stacking energy: -127.431 Base-Backbone interact. energy: -0.352 local terms energy: -165.984464 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -424.368270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.368270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.540248 (E_RNA) where: Base-Base interactions energy: -275.686 where: short stacking energy: -138.037 Base-Backbone interact. energy: -0.185 local terms energy: -148.668562 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -413.343892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.343892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.032431 (E_RNA) where: Base-Base interactions energy: -264.835 where: short stacking energy: -128.339 Base-Backbone interact. energy: -0.259 local terms energy: -148.938451 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -36.615 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: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -402.505702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.505702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.667816 (E_RNA) where: Base-Base interactions energy: -265.067 where: short stacking energy: -120.160 Base-Backbone interact. energy: 0.332 local terms energy: -137.932051 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -33.545 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: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -382.207709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.207709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.137323 (E_RNA) where: Base-Base interactions energy: -245.274 where: short stacking energy: -101.507 Base-Backbone interact. energy: -0.572 local terms energy: -137.291173 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -26.501 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: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -320.752558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.752558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.166266 (E_RNA) where: Base-Base interactions energy: -202.530 where: short stacking energy: -77.712 Base-Backbone interact. energy: -0.358 local terms energy: -118.278697 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -9.300 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -520.998012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.998012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.040217 (E_RNA) where: Base-Base interactions energy: -339.105 where: short stacking energy: -172.947 Base-Backbone interact. energy: -0.072 local terms energy: -181.862664 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -537.329115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.329115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.442210 (E_RNA) where: Base-Base interactions energy: -354.349 where: short stacking energy: -174.906 Base-Backbone interact. energy: -0.307 local terms energy: -182.785963 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -52.518 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: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -478.414107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.414107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.826424 (E_RNA) where: Base-Base interactions energy: -314.502 where: short stacking energy: -149.606 Base-Backbone interact. energy: -0.103 local terms energy: -164.221334 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -441.537969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.537969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.697443 (E_RNA) where: Base-Base interactions energy: -290.098 where: short stacking energy: -136.982 Base-Backbone interact. energy: -0.119 local terms energy: -151.480946 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -43.106 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: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -445.795153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.795153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.446979 (E_RNA) where: Base-Base interactions energy: -284.354 where: short stacking energy: -129.453 Base-Backbone interact. energy: 0.275 local terms energy: -162.368092 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -42.551 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: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -421.427504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.427504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.047548 (E_RNA) where: Base-Base interactions energy: -275.882 where: short stacking energy: -132.506 Base-Backbone interact. energy: -0.759 local terms energy: -145.406528 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -430.543613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.543613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.831918 (E_RNA) where: Base-Base interactions energy: -276.055 where: short stacking energy: -141.084 Base-Backbone interact. energy: -0.144 local terms energy: -154.633599 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -400.847622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.847622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.294852 (E_RNA) where: Base-Base interactions energy: -246.612 where: short stacking energy: -110.108 Base-Backbone interact. energy: 0.501 local terms energy: -155.183985 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -374.032940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.032940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.014492 (E_RNA) where: Base-Base interactions energy: -249.693 where: short stacking energy: -107.143 Base-Backbone interact. energy: 0.632 local terms energy: -125.953717 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -26.071 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -312.767577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.767577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.976164 (E_RNA) where: Base-Base interactions energy: -210.608 where: short stacking energy: -86.025 Base-Backbone interact. energy: -0.649 local terms energy: -102.718537 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -14.229 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: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -507.671368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.671368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.982807 (E_RNA) where: Base-Base interactions energy: -338.250 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.085 local terms energy: -169.647700 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -50.950 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: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -524.018369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.018369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.152392 (E_RNA) where: Base-Base interactions energy: -342.873 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.784 local terms energy: -180.495422 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -490.353655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.353655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.644375 (E_RNA) where: Base-Base interactions energy: -324.350 where: short stacking energy: -144.066 Base-Backbone interact. energy: -0.517 local terms energy: -165.777372 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -36.185 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: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -446.494905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.494905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.572902 (E_RNA) where: Base-Base interactions energy: -286.513 where: short stacking energy: -130.032 Base-Backbone interact. energy: 1.628 local terms energy: -161.687720 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -446.957010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.957010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.313459 (E_RNA) where: Base-Base interactions energy: -280.678 where: short stacking energy: -135.071 Base-Backbone interact. energy: 1.736 local terms energy: -168.371289 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -415.067105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.067105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.258919 (E_RNA) where: Base-Base interactions energy: -262.062 where: short stacking energy: -110.334 Base-Backbone interact. energy: -0.530 local terms energy: -152.667581 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -418.797185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.797185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.016603 (E_RNA) where: Base-Base interactions energy: -267.490 where: short stacking energy: -128.460 Base-Backbone interact. energy: -0.335 local terms energy: -151.192004 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -409.350029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.350029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.696496 (E_RNA) where: Base-Base interactions energy: -260.330 where: short stacking energy: -118.763 Base-Backbone interact. energy: 0.678 local terms energy: -151.044024 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -35.276 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: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -376.309903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.309903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.240595 (E_RNA) where: Base-Base interactions energy: -244.728 where: short stacking energy: -105.096 Base-Backbone interact. energy: 1.013 local terms energy: -133.526379 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -302.762592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.762592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.947651 (E_RNA) where: Base-Base interactions energy: -190.240 where: short stacking energy: -90.109 Base-Backbone interact. energy: -0.727 local terms energy: -112.980978 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -537.194531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.194531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.467672 (E_RNA) where: Base-Base interactions energy: -365.143 where: short stacking energy: -157.385 Base-Backbone interact. energy: -0.487 local terms energy: -171.837421 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -45.754 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: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -504.359576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.359576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.080836 (E_RNA) where: Base-Base interactions energy: -328.092 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.144 local terms energy: -176.845173 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -49.763 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: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -501.413680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.413680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.720333 (E_RNA) where: Base-Base interactions energy: -331.147 where: short stacking energy: -150.969 Base-Backbone interact. energy: -0.223 local terms energy: -170.350192 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -47.261 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: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -456.599399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.599399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.790199 (E_RNA) where: Base-Base interactions energy: -294.188 where: short stacking energy: -133.741 Base-Backbone interact. energy: -0.113 local terms energy: -162.489744 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -444.213953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.213953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.602436 (E_RNA) where: Base-Base interactions energy: -291.105 where: short stacking energy: -138.266 Base-Backbone interact. energy: -0.221 local terms energy: -153.275899 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -40.642 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: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -409.738785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.738785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.030431 (E_RNA) where: Base-Base interactions energy: -266.943 where: short stacking energy: -125.178 Base-Backbone interact. energy: 1.242 local terms energy: -144.329937 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -31.017 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -439.648680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.648680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.568486 (E_RNA) where: Base-Base interactions energy: -282.494 where: short stacking energy: -130.782 Base-Backbone interact. energy: -0.120 local terms energy: -157.953901 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -41.917 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: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -394.741304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.741304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.134500 (E_RNA) where: Base-Base interactions energy: -245.112 where: short stacking energy: -117.150 Base-Backbone interact. energy: -0.215 local terms energy: -149.807714 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -373.923013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.923013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.468886 (E_RNA) where: Base-Base interactions energy: -242.501 where: short stacking energy: -109.340 Base-Backbone interact. energy: -0.784 local terms energy: -131.184368 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -31.877 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: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -313.580581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.580581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.372570 (E_RNA) where: Base-Base interactions energy: -185.492 where: short stacking energy: -70.163 Base-Backbone interact. energy: 0.329 local terms energy: -129.210014 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -13.842 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: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -542.585797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.585797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.799520 (E_RNA) where: Base-Base interactions energy: -362.779 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.449 local terms energy: -179.571209 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -46.241 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: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -508.886349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.886349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.283611 (E_RNA) where: Base-Base interactions energy: -324.469 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.017 local terms energy: -184.797873 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -511.200137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.200137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.996846 (E_RNA) where: Base-Base interactions energy: -342.554 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.136 local terms energy: -169.306688 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -459.443350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.443350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.859010 (E_RNA) where: Base-Base interactions energy: -299.253 where: short stacking energy: -147.153 Base-Backbone interact. energy: 0.251 local terms energy: -160.856500 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -437.471858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.471858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.340124 (E_RNA) where: Base-Base interactions energy: -286.343 where: short stacking energy: -132.483 Base-Backbone interact. energy: -0.197 local terms energy: -151.800250 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -37.233 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: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -424.536963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.536963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.997583 (E_RNA) where: Base-Base interactions energy: -271.939 where: short stacking energy: -131.803 Base-Backbone interact. energy: 1.997 local terms energy: -155.056123 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -401.281646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.281646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.138283 (E_RNA) where: Base-Base interactions energy: -255.843 where: short stacking energy: -123.874 Base-Backbone interact. energy: -0.467 local terms energy: -145.828745 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -405.748516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.748516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.804930 (E_RNA) where: Base-Base interactions energy: -248.215 where: short stacking energy: -109.117 Base-Backbone interact. energy: -0.558 local terms energy: -158.032083 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -371.097228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.097228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.826958 (E_RNA) where: Base-Base interactions energy: -243.566 where: short stacking energy: -100.318 Base-Backbone interact. energy: -0.328 local terms energy: -127.933458 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -29.324 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: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -346.714707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.714707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.992339 (E_RNA) where: Base-Base interactions energy: -221.661 where: short stacking energy: -94.499 Base-Backbone interact. energy: -0.514 local terms energy: -124.817462 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -23.031 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: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -541.873421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.873421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.230809 (E_RNA) where: Base-Base interactions energy: -363.853 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.516 local terms energy: -177.862207 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -512.803377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.803377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.323808 (E_RNA) where: Base-Base interactions energy: -334.356 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.005 local terms energy: -178.963319 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -52.455 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: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -489.140308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.140308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.863490 (E_RNA) where: Base-Base interactions energy: -336.986 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.283 local terms energy: -152.594352 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -446.456237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.456237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.547892 (E_RNA) where: Base-Base interactions energy: -296.267 where: short stacking energy: -134.661 Base-Backbone interact. energy: -0.814 local terms energy: -149.467382 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -439.888923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.888923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.910412 (E_RNA) where: Base-Base interactions energy: -281.700 where: short stacking energy: -134.122 Base-Backbone interact. energy: -0.154 local terms energy: -158.055778 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -38.605 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: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -442.628358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.628358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.971881 (E_RNA) where: Base-Base interactions energy: -288.490 where: short stacking energy: -124.793 Base-Backbone interact. energy: 0.115 local terms energy: -154.596325 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -398.610478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.610478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.864153 (E_RNA) where: Base-Base interactions energy: -257.417 where: short stacking energy: -114.853 Base-Backbone interact. energy: -0.645 local terms energy: -140.801534 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -406.647763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.647763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.942344 (E_RNA) where: Base-Base interactions energy: -257.587 where: short stacking energy: -119.077 Base-Backbone interact. energy: 2.212 local terms energy: -151.567728 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -381.033553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.033553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.295858 (E_RNA) where: Base-Base interactions energy: -252.868 where: short stacking energy: -108.540 Base-Backbone interact. energy: 0.287 local terms energy: -128.715194 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -360.756156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.756156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.915030 (E_RNA) where: Base-Base interactions energy: -240.344 where: short stacking energy: -114.371 Base-Backbone interact. energy: -0.438 local terms energy: -120.133040 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -18.793 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: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -543.513338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.513338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.698453 (E_RNA) where: Base-Base interactions energy: -357.480 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.853 local terms energy: -185.365641 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -50.642 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: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -506.812384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.812384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.693450 (E_RNA) where: Base-Base interactions energy: -329.930 where: short stacking energy: -153.275 Base-Backbone interact. energy: -0.048 local terms energy: -177.714797 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -47.375 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: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -485.632847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.632847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.393962 (E_RNA) where: Base-Base interactions energy: -311.835 where: short stacking energy: -146.524 Base-Backbone interact. energy: 0.409 local terms energy: -174.967570 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -442.372342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.372342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.748730 (E_RNA) where: Base-Base interactions energy: -289.050 where: short stacking energy: -140.661 Base-Backbone interact. energy: -0.097 local terms energy: -153.602111 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -38.872 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: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -442.095353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.095353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.242564 (E_RNA) where: Base-Base interactions energy: -277.005 where: short stacking energy: -137.600 Base-Backbone interact. energy: -0.112 local terms energy: -165.124644 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -456.349172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.349172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.437746 (E_RNA) where: Base-Base interactions energy: -297.605 where: short stacking energy: -146.531 Base-Backbone interact. energy: 5.911 local terms energy: -164.743363 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -401.736071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.736071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.010861 (E_RNA) where: Base-Base interactions energy: -255.876 where: short stacking energy: -108.188 Base-Backbone interact. energy: -0.124 local terms energy: -146.010972 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -388.351871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.351871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.134909 (E_RNA) where: Base-Base interactions energy: -248.598 where: short stacking energy: -114.523 Base-Backbone interact. energy: -0.343 local terms energy: -140.193378 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -29.095 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: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -383.674300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.674300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.116677 (E_RNA) where: Base-Base interactions energy: -244.038 where: short stacking energy: -115.554 Base-Backbone interact. energy: -0.162 local terms energy: -139.916724 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -378.190102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.190102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.815579 (E_RNA) where: Base-Base interactions energy: -239.405 where: short stacking energy: -103.737 Base-Backbone interact. energy: -0.539 local terms energy: -139.871041 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -28.835 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -528.500668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.500668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.575241 (E_RNA) where: Base-Base interactions energy: -349.792 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.235 local terms energy: -178.547994 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -46.398 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: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -511.699352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.699352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.220134 (E_RNA) where: Base-Base interactions energy: -338.585 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.161 local terms energy: -173.473785 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -54.419 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -481.248819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.248819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.719197 (E_RNA) where: Base-Base interactions energy: -321.825 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.097 local terms energy: -159.797597 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -44.053 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: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -435.210841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.210841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.593277 (E_RNA) where: Base-Base interactions energy: -271.284 where: short stacking energy: -126.527 Base-Backbone interact. energy: 0.907 local terms energy: -165.216280 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -39.866 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: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -445.911400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.911400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.443099 (E_RNA) where: Base-Base interactions energy: -292.097 where: short stacking energy: -122.341 Base-Backbone interact. energy: -1.140 local terms energy: -153.205822 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -34.036 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: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -421.006886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.006886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.306927 (E_RNA) where: Base-Base interactions energy: -269.229 where: short stacking energy: -128.121 Base-Backbone interact. energy: -0.189 local terms energy: -151.889741 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -408.109482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.109482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.238933 (E_RNA) where: Base-Base interactions energy: -263.364 where: short stacking energy: -109.822 Base-Backbone interact. energy: -0.154 local terms energy: -144.721243 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -35.135 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: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -400.095943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.095943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.744990 (E_RNA) where: Base-Base interactions energy: -273.511 where: short stacking energy: -116.794 Base-Backbone interact. energy: -0.401 local terms energy: -126.833167 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -26.002 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: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -390.458622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.458622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.518356 (E_RNA) where: Base-Base interactions energy: -239.669 where: short stacking energy: -101.566 Base-Backbone interact. energy: -0.148 local terms energy: -150.701284 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -30.918 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: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -360.583660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.583660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.095880 (E_RNA) where: Base-Base interactions energy: -234.508 where: short stacking energy: -105.774 Base-Backbone interact. energy: 0.289 local terms energy: -126.876758 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -29.587 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: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -532.679629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.679629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.795156 (E_RNA) where: Base-Base interactions energy: -350.518 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.523 local terms energy: -181.754305 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -48.899 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: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -514.886253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.886253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.341130 (E_RNA) where: Base-Base interactions energy: -339.740 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.356 local terms energy: -175.244725 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -50.447 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: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -471.005966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.005966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.126867 (E_RNA) where: Base-Base interactions energy: -315.076 where: short stacking energy: -134.345 Base-Backbone interact. energy: -0.598 local terms energy: -155.452958 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -41.574 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: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -460.746177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.746177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.204819 (E_RNA) where: Base-Base interactions energy: -301.697 where: short stacking energy: -146.686 Base-Backbone interact. energy: -0.479 local terms energy: -159.028202 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -433.633528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.633528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.096251 (E_RNA) where: Base-Base interactions energy: -278.730 where: short stacking energy: -133.803 Base-Backbone interact. energy: -0.655 local terms energy: -154.710837 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -424.301053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.301053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.770873 (E_RNA) where: Base-Base interactions energy: -271.745 where: short stacking energy: -122.756 Base-Backbone interact. energy: -0.178 local terms energy: -152.847565 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -427.108686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.108686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.699949 (E_RNA) where: Base-Base interactions energy: -272.574 where: short stacking energy: -128.755 Base-Backbone interact. energy: 0.247 local terms energy: -155.373066 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -391.035302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.035302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.090270 (E_RNA) where: Base-Base interactions energy: -247.311 where: short stacking energy: -98.356 Base-Backbone interact. energy: -0.735 local terms energy: -143.043810 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -401.103162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.103162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.503810 (E_RNA) where: Base-Base interactions energy: -265.516 where: short stacking energy: -128.290 Base-Backbone interact. energy: -1.009 local terms energy: -134.978641 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -379.011380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.011380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.589598 (E_RNA) where: Base-Base interactions energy: -246.216 where: short stacking energy: -110.804 Base-Backbone interact. energy: -0.527 local terms energy: -132.846235 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -544.544146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.544146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.672406 (E_RNA) where: Base-Base interactions energy: -365.598 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.431 local terms energy: -178.642774 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -503.513854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.513854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.220309 (E_RNA) where: Base-Base interactions energy: -329.838 where: short stacking energy: -154.483 Base-Backbone interact. energy: 0.114 local terms energy: -174.496112 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -486.433960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.433960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.456427 (E_RNA) where: Base-Base interactions energy: -325.628 where: short stacking energy: -142.355 Base-Backbone interact. energy: -0.378 local terms energy: -160.450986 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -42.037 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: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -465.719307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.719307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.917300 (E_RNA) where: Base-Base interactions energy: -296.324 where: short stacking energy: -138.554 Base-Backbone interact. energy: -0.281 local terms energy: -169.312966 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -451.551277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.551277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.817777 (E_RNA) where: Base-Base interactions energy: -293.075 where: short stacking energy: -142.777 Base-Backbone interact. energy: -0.203 local terms energy: -158.540081 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -39.795 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: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -422.550239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.550239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.283045 (E_RNA) where: Base-Base interactions energy: -285.304 where: short stacking energy: -136.252 Base-Backbone interact. energy: 0.340 local terms energy: -138.318816 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -35.178 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: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -420.761623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.761623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.263203 (E_RNA) where: Base-Base interactions energy: -269.738 where: short stacking energy: -122.069 Base-Backbone interact. energy: -0.012 local terms energy: -151.513359 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -410.076032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.076032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.488036 (E_RNA) where: Base-Base interactions energy: -265.499 where: short stacking energy: -125.580 Base-Backbone interact. energy: -0.782 local terms energy: -144.207672 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -379.068216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.068216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.251601 (E_RNA) where: Base-Base interactions energy: -239.783 where: short stacking energy: -112.833 Base-Backbone interact. energy: -0.369 local terms energy: -139.099568 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -377.818808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.818808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.726151 (E_RNA) where: Base-Base interactions energy: -232.954 where: short stacking energy: -106.289 Base-Backbone interact. energy: -0.123 local terms energy: -145.649608 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -537.743581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.743581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.930116 (E_RNA) where: Base-Base interactions energy: -355.107 where: short stacking energy: -154.097 Base-Backbone interact. energy: 0.660 local terms energy: -183.483512 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -495.728215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.728215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.100623 (E_RNA) where: Base-Base interactions energy: -313.604 where: short stacking energy: -155.428 Base-Backbone interact. energy: 1.051 local terms energy: -183.547316 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -473.958574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.958574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.981178 (E_RNA) where: Base-Base interactions energy: -302.178 where: short stacking energy: -139.129 Base-Backbone interact. energy: -0.227 local terms energy: -171.576133 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -461.400488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.400488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.479710 (E_RNA) where: Base-Base interactions energy: -292.457 where: short stacking energy: -141.037 Base-Backbone interact. energy: -0.094 local terms energy: -168.929513 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -43.902 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: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -452.597792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.597792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.789384 (E_RNA) where: Base-Base interactions energy: -292.725 where: short stacking energy: -136.749 Base-Backbone interact. energy: -0.651 local terms energy: -159.413679 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -424.002540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.002540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.699330 (E_RNA) where: Base-Base interactions energy: -271.606 where: short stacking energy: -126.605 Base-Backbone interact. energy: -1.149 local terms energy: -151.943736 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -33.667 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: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -403.757509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.757509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.500851 (E_RNA) where: Base-Base interactions energy: -258.829 where: short stacking energy: -118.958 Base-Backbone interact. energy: 0.115 local terms energy: -145.786893 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -406.457442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.457442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.127702 (E_RNA) where: Base-Base interactions energy: -263.065 where: short stacking energy: -120.173 Base-Backbone interact. energy: -0.283 local terms energy: -143.780014 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -35.363 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: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -392.305070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.305070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.603075 (E_RNA) where: Base-Base interactions energy: -256.731 where: short stacking energy: -118.306 Base-Backbone interact. energy: 1.133 local terms energy: -137.005406 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -26.594 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: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -364.058374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.058374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.224882 (E_RNA) where: Base-Base interactions energy: -246.186 where: short stacking energy: -114.580 Base-Backbone interact. energy: -0.189 local terms energy: -117.850351 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -539.546685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.546685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.198041 (E_RNA) where: Base-Base interactions energy: -366.777 where: short stacking energy: -168.025 Base-Backbone interact. energy: -0.892 local terms energy: -172.528768 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -47.842 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: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -499.959611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.959611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.377224 (E_RNA) where: Base-Base interactions energy: -321.329 where: short stacking energy: -147.979 Base-Backbone interact. energy: -0.041 local terms energy: -179.007074 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -474.802917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.802917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.453435 (E_RNA) where: Base-Base interactions energy: -310.409 where: short stacking energy: -148.518 Base-Backbone interact. energy: -0.379 local terms energy: -164.665958 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -471.649056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.649056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.789184 (E_RNA) where: Base-Base interactions energy: -312.545 where: short stacking energy: -138.965 Base-Backbone interact. energy: -0.101 local terms energy: -159.143579 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -421.306927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.306927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.529771 (E_RNA) where: Base-Base interactions energy: -275.845 where: short stacking energy: -123.650 Base-Backbone interact. energy: 0.156 local terms energy: -145.840603 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -426.729824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.729824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.930694 (E_RNA) where: Base-Base interactions energy: -285.490 where: short stacking energy: -140.056 Base-Backbone interact. energy: -0.097 local terms energy: -141.343272 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -399.792238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.792238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.980961 (E_RNA) where: Base-Base interactions energy: -258.792 where: short stacking energy: -122.238 Base-Backbone interact. energy: 0.841 local terms energy: -142.029514 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -37.738 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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -399.972864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.972864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.652042 (E_RNA) where: Base-Base interactions energy: -260.484 where: short stacking energy: -120.836 Base-Backbone interact. energy: -1.890 local terms energy: -138.277503 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -389.337556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.337556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.251708 (E_RNA) where: Base-Base interactions energy: -254.845 where: short stacking energy: -119.701 Base-Backbone interact. energy: -0.155 local terms energy: -135.251676 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -392.637304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.637304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.637304 (E_RNA) where: Base-Base interactions energy: -259.260 where: short stacking energy: -117.807 Base-Backbone interact. energy: -0.289 local terms energy: -133.087462 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -29.771 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: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -535.344809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.344809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.867933 (E_RNA) where: Base-Base interactions energy: -365.892 where: short stacking energy: -162.359 Base-Backbone interact. energy: 0.214 local terms energy: -170.189575 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -513.670878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.670878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.691013 (E_RNA) where: Base-Base interactions energy: -339.217 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.098 local terms energy: -174.375894 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -54.341 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -476.283182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.283182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.491791 (E_RNA) where: Base-Base interactions energy: -310.344 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.352 local terms energy: -166.796260 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -47.863 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: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -454.572594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.572594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.731152 (E_RNA) where: Base-Base interactions energy: -298.173 where: short stacking energy: -134.151 Base-Backbone interact. energy: -0.100 local terms energy: -156.457909 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -37.951 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: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -481.047194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.047194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.129810 (E_RNA) where: Base-Base interactions energy: -312.947 where: short stacking energy: -139.373 Base-Backbone interact. energy: -0.292 local terms energy: -167.890034 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -440.585552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.585552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.125421 (E_RNA) where: Base-Base interactions energy: -275.597 where: short stacking energy: -137.699 Base-Backbone interact. energy: -0.190 local terms energy: -165.337992 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -48.379 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: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -418.214065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.214065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.641749 (E_RNA) where: Base-Base interactions energy: -269.873 where: short stacking energy: -130.240 Base-Backbone interact. energy: -0.028 local terms energy: -148.741386 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -398.243121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.243121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.825746 (E_RNA) where: Base-Base interactions energy: -262.653 where: short stacking energy: -120.549 Base-Backbone interact. energy: 0.114 local terms energy: -136.286388 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -395.553371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.553371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.112556 (E_RNA) where: Base-Base interactions energy: -254.538 where: short stacking energy: -105.689 Base-Backbone interact. energy: -0.707 local terms energy: -140.866899 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -26.567 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: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -375.055307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.055307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.171395 (E_RNA) where: Base-Base interactions energy: -255.105 where: short stacking energy: -118.099 Base-Backbone interact. energy: -0.060 local terms energy: -120.006071 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -29.864 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: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -526.861945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.861945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.136691 (E_RNA) where: Base-Base interactions energy: -337.110 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.007 local terms energy: -190.019743 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -55.179 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -510.008284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.008284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.457556 (E_RNA) where: Base-Base interactions energy: -350.570 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.423 local terms energy: -159.463973 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -448.438500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.438500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.661861 (E_RNA) where: Base-Base interactions energy: -298.634 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.095 local terms energy: -149.932406 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -44.428 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: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -476.090715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.090715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.455228 (E_RNA) where: Base-Base interactions energy: -310.700 where: short stacking energy: -147.356 Base-Backbone interact. energy: -0.015 local terms energy: -165.740392 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -469.673225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.673225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.590631 (E_RNA) where: Base-Base interactions energy: -312.961 where: short stacking energy: -150.303 Base-Backbone interact. energy: 0.119 local terms energy: -157.748451 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -43.930 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: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -432.660149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.660149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.014877 (E_RNA) where: Base-Base interactions energy: -281.096 where: short stacking energy: -129.066 Base-Backbone interact. energy: -0.241 local terms energy: -151.677730 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -40.768 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: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -391.327170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.327170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.379212 (E_RNA) where: Base-Base interactions energy: -266.522 where: short stacking energy: -116.575 Base-Backbone interact. energy: 1.111 local terms energy: -125.968347 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -388.527021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.527021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.300594 (E_RNA) where: Base-Base interactions energy: -252.979 where: short stacking energy: -114.804 Base-Backbone interact. energy: -0.312 local terms energy: -136.009694 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -384.200078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.200078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.378692 (E_RNA) where: Base-Base interactions energy: -246.205 where: short stacking energy: -119.163 Base-Backbone interact. energy: -0.049 local terms energy: -138.124503 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -40.611 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: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -381.838460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.838460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.113679 (E_RNA) where: Base-Base interactions energy: -248.619 where: short stacking energy: -113.310 Base-Backbone interact. energy: -0.309 local terms energy: -133.185185 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -512.533841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.533841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.805061 (E_RNA) where: Base-Base interactions energy: -336.400 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.029 local terms energy: -176.376049 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -54.244 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -503.572276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.572276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.806925 (E_RNA) where: Base-Base interactions energy: -327.546 where: short stacking energy: -155.366 Base-Backbone interact. energy: 1.056 local terms energy: -177.317403 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -46.191 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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -446.636194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.636194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.718641 (E_RNA) where: Base-Base interactions energy: -298.398 where: short stacking energy: -141.132 Base-Backbone interact. energy: -0.223 local terms energy: -148.097826 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -482.920144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.920144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.562445 (E_RNA) where: Base-Base interactions energy: -318.176 where: short stacking energy: -157.080 Base-Backbone interact. energy: 0.594 local terms energy: -165.980121 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -49.713 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: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -446.291963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.291963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.086234 (E_RNA) where: Base-Base interactions energy: -297.173 where: short stacking energy: -134.387 Base-Backbone interact. energy: -0.099 local terms energy: -149.813618 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -34.931 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: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -413.239021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.239021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.529102 (E_RNA) where: Base-Base interactions energy: -266.198 where: short stacking energy: -118.509 Base-Backbone interact. energy: -0.297 local terms energy: -147.034201 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -409.310312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.310312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.525511 (E_RNA) where: Base-Base interactions energy: -261.597 where: short stacking energy: -124.302 Base-Backbone interact. energy: 1.485 local terms energy: -149.412757 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -395.819439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.819439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.942529 (E_RNA) where: Base-Base interactions energy: -266.853 where: short stacking energy: -125.975 Base-Backbone interact. energy: -0.024 local terms energy: -129.065688 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -37.102 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: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -385.352935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.352935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.955088 (E_RNA) where: Base-Base interactions energy: -246.852 where: short stacking energy: -109.189 Base-Backbone interact. energy: -0.301 local terms energy: -139.801694 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -355.454376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.454376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.609301 (E_RNA) where: Base-Base interactions energy: -231.682 where: short stacking energy: -89.535 Base-Backbone interact. energy: -0.437 local terms energy: -123.489901 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -24.632 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: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -536.190058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.190058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.947909 (E_RNA) where: Base-Base interactions energy: -345.797 where: short stacking energy: -177.506 Base-Backbone interact. energy: -0.098 local terms energy: -191.052478 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -54.581 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: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -529.626219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.626219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.906536 (E_RNA) where: Base-Base interactions energy: -347.437 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.546 local terms energy: -181.923056 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -54.392 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -483.159595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.159595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.458431 (E_RNA) where: Base-Base interactions energy: -312.843 where: short stacking energy: -151.030 Base-Backbone interact. energy: -0.227 local terms energy: -170.388460 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -439.170196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.170196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.302450 (E_RNA) where: Base-Base interactions energy: -296.681 where: short stacking energy: -132.186 Base-Backbone interact. energy: 0.010 local terms energy: -142.631482 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -447.925357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.925357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.098424 (E_RNA) where: Base-Base interactions energy: -289.057 where: short stacking energy: -141.713 Base-Backbone interact. energy: 1.350 local terms energy: -160.390822 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -42.177 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: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -423.140556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.140556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.298516 (E_RNA) where: Base-Base interactions energy: -275.881 where: short stacking energy: -127.585 Base-Backbone interact. energy: -0.205 local terms energy: -147.212899 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -408.690346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.690346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.196159 (E_RNA) where: Base-Base interactions energy: -260.870 where: short stacking energy: -117.949 Base-Backbone interact. energy: -0.657 local terms energy: -147.668712 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -29.859 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: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -407.358925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.358925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.941888 (E_RNA) where: Base-Base interactions energy: -276.497 where: short stacking energy: -140.133 Base-Backbone interact. energy: 0.410 local terms energy: -131.854448 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -398.430382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.430382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.825548 (E_RNA) where: Base-Base interactions energy: -265.554 where: short stacking energy: -122.184 Base-Backbone interact. energy: -0.593 local terms energy: -132.678723 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -38.182 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: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -360.281639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.281639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.658499 (E_RNA) where: Base-Base interactions energy: -228.119 where: short stacking energy: -96.848 Base-Backbone interact. energy: -0.018 local terms energy: -132.521350 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -28.833 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: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -498.403768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.403768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.001443 (E_RNA) where: Base-Base interactions energy: -321.742 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.174 local terms energy: -177.085146 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -45.162 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: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -523.248047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.248047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.792885 (E_RNA) where: Base-Base interactions energy: -348.102 where: short stacking energy: -153.656 Base-Backbone interact. energy: -0.043 local terms energy: -175.648561 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -469.551135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.551135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.017977 (E_RNA) where: Base-Base interactions energy: -312.982 where: short stacking energy: -150.651 Base-Backbone interact. energy: 0.772 local terms energy: -158.807578 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 1.467 (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: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -433.957041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.957041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.199336 (E_RNA) where: Base-Base interactions energy: -278.864 where: short stacking energy: -130.760 Base-Backbone interact. energy: -0.147 local terms energy: -155.188389 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -429.933187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.933187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.553057 (E_RNA) where: Base-Base interactions energy: -275.935 where: short stacking energy: -135.315 Base-Backbone interact. energy: -0.236 local terms energy: -154.382157 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -42.069 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: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -444.273043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.273043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.764527 (E_RNA) where: Base-Base interactions energy: -294.814 where: short stacking energy: -131.870 Base-Backbone interact. energy: -0.114 local terms energy: -149.836361 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -38.152 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: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -397.932975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.932975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.120756 (E_RNA) where: Base-Base interactions energy: -266.895 where: short stacking energy: -119.037 Base-Backbone interact. energy: -1.372 local terms energy: -129.853810 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -26.495 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: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -397.445228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.445228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.044614 (E_RNA) where: Base-Base interactions energy: -255.537 where: short stacking energy: -117.550 Base-Backbone interact. energy: 0.008 local terms energy: -142.515822 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -386.548139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.548139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.775017 (E_RNA) where: Base-Base interactions energy: -253.997 where: short stacking energy: -118.544 Base-Backbone interact. energy: -0.131 local terms energy: -132.647510 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -371.356214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.356214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.460411 (E_RNA) where: Base-Base interactions energy: -247.240 where: short stacking energy: -114.324 Base-Backbone interact. energy: -0.514 local terms energy: -123.706684 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -30.737 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: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -537.728594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.728594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.102245 (E_RNA) where: Base-Base interactions energy: -360.353 where: short stacking energy: -167.652 Base-Backbone interact. energy: -1.392 local terms energy: -176.356723 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -504.116118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.116118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.135411 (E_RNA) where: Base-Base interactions energy: -326.270 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.004 local terms energy: -178.861581 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -49.301 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: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -454.528075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.528075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.885163 (E_RNA) where: Base-Base interactions energy: -285.135 where: short stacking energy: -142.656 Base-Backbone interact. energy: -0.383 local terms energy: -169.367372 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -473.510545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.510545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.708096 (E_RNA) where: Base-Base interactions energy: -300.594 where: short stacking energy: -140.452 Base-Backbone interact. energy: -0.743 local terms energy: -172.370323 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -443.978192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.978192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.052408 (E_RNA) where: Base-Base interactions energy: -289.603 where: short stacking energy: -131.715 Base-Backbone interact. energy: -0.230 local terms energy: -154.219492 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -450.328885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.328885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.814000 (E_RNA) where: Base-Base interactions energy: -298.330 where: short stacking energy: -139.490 Base-Backbone interact. energy: -1.017 local terms energy: -152.466576 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -42.003 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: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -403.972300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.972300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.240212 (E_RNA) where: Base-Base interactions energy: -253.214 where: short stacking energy: -112.344 Base-Backbone interact. energy: -0.387 local terms energy: -150.639826 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -376.324400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.324400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.682395 (E_RNA) where: Base-Base interactions energy: -247.691 where: short stacking energy: -115.550 Base-Backbone interact. energy: -0.856 local terms energy: -128.135492 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -390.457862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.457862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.667745 (E_RNA) where: Base-Base interactions energy: -261.822 where: short stacking energy: -109.738 Base-Backbone interact. energy: 1.652 local terms energy: -130.497118 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -34.809 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: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -367.249658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.249658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.755863 (E_RNA) where: Base-Base interactions energy: -244.534 where: short stacking energy: -111.829 Base-Backbone interact. energy: -0.077 local terms energy: -123.145358 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -27.024 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: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -540.951461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.951461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.141909 (E_RNA) where: Base-Base interactions energy: -356.466 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.451 local terms energy: -184.225025 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -508.167544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.167544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.564878 (E_RNA) where: Base-Base interactions energy: -336.779 where: short stacking energy: -175.176 Base-Backbone interact. energy: -0.082 local terms energy: -172.704440 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -461.207004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.207004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.429350 (E_RNA) where: Base-Base interactions energy: -298.389 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.124 local terms energy: -162.916154 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -44.911 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: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -457.960289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.960289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.170382 (E_RNA) where: Base-Base interactions energy: -301.786 where: short stacking energy: -145.252 Base-Backbone interact. energy: 1.605 local terms energy: -157.989261 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -430.999417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.999417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.397838 (E_RNA) where: Base-Base interactions energy: -274.762 where: short stacking energy: -128.161 Base-Backbone interact. energy: 0.537 local terms energy: -157.172980 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -442.402977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.402977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.122529 (E_RNA) where: Base-Base interactions energy: -292.670 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.053 local terms energy: -150.399561 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -40.062 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: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -408.901865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.901865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.921723 (E_RNA) where: Base-Base interactions energy: -276.768 where: short stacking energy: -125.369 Base-Backbone interact. energy: -0.324 local terms energy: -131.829238 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -389.565658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.565658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.361235 (E_RNA) where: Base-Base interactions energy: -249.622 where: short stacking energy: -104.060 Base-Backbone interact. energy: -1.104 local terms energy: -139.634787 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -35.707 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: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -368.087514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.087514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.625272 (E_RNA) where: Base-Base interactions energy: -240.351 where: short stacking energy: -102.818 Base-Backbone interact. energy: 1.929 local terms energy: -130.202684 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -21.688 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: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -379.849965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.849965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.107090 (E_RNA) where: Base-Base interactions energy: -256.110 where: short stacking energy: -113.320 Base-Backbone interact. energy: -0.220 local terms energy: -123.776809 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -30.019 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: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -531.898146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.898146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.369116 (E_RNA) where: Base-Base interactions energy: -351.139 where: short stacking energy: -180.008 Base-Backbone interact. energy: -0.095 local terms energy: -181.135620 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -52.658 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: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -520.558899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.558899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.776168 (E_RNA) where: Base-Base interactions energy: -352.600 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.773 local terms energy: -167.403212 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -475.286796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.286796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.344222 (E_RNA) where: Base-Base interactions energy: -311.834 where: short stacking energy: -145.472 Base-Backbone interact. energy: -0.039 local terms energy: -163.471679 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -451.647860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.647860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.971530 (E_RNA) where: Base-Base interactions energy: -286.939 where: short stacking energy: -130.709 Base-Backbone interact. energy: -0.548 local terms energy: -164.484638 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -42.536 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: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -437.216371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.216371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.599892 (E_RNA) where: Base-Base interactions energy: -278.472 where: short stacking energy: -132.645 Base-Backbone interact. energy: -0.348 local terms energy: -158.780176 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -452.025731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.025731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.046680 (E_RNA) where: Base-Base interactions energy: -297.551 where: short stacking energy: -143.798 Base-Backbone interact. energy: -0.368 local terms energy: -155.128366 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -40.913 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: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -407.616631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.616631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.860648 (E_RNA) where: Base-Base interactions energy: -262.499 where: short stacking energy: -134.118 Base-Backbone interact. energy: -0.037 local terms energy: -145.324617 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -371.765414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.765414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.864910 (E_RNA) where: Base-Base interactions energy: -235.302 where: short stacking energy: -99.549 Base-Backbone interact. energy: -0.470 local terms energy: -137.092945 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -22.639 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: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -379.429516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.429516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.747136 (E_RNA) where: Base-Base interactions energy: -242.489 where: short stacking energy: -115.618 Base-Backbone interact. energy: 6.671 local terms energy: -143.929535 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -30.307 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: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -354.445720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.445720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.721817 (E_RNA) where: Base-Base interactions energy: -228.271 where: short stacking energy: -88.176 Base-Backbone interact. energy: -1.040 local terms energy: -125.411034 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -26.000 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: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -524.276416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.276416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.262880 (E_RNA) where: Base-Base interactions energy: -334.217 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.078 local terms energy: -190.968148 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -528.911540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.911540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.940183 (E_RNA) where: Base-Base interactions energy: -342.863 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.877 local terms energy: -186.200848 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -49.035 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: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -485.315031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.315031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.910881 (E_RNA) where: Base-Base interactions energy: -319.413 where: short stacking energy: -152.838 Base-Backbone interact. energy: 0.665 local terms energy: -167.162821 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -444.136284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.136284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.378855 (E_RNA) where: Base-Base interactions energy: -294.747 where: short stacking energy: -134.125 Base-Backbone interact. energy: -0.161 local terms energy: -149.470950 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -439.382025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.382025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.729443 (E_RNA) where: Base-Base interactions energy: -280.504 where: short stacking energy: -127.790 Base-Backbone interact. energy: 0.022 local terms energy: -159.248017 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -426.846337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.846337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.571637 (E_RNA) where: Base-Base interactions energy: -267.967 where: short stacking energy: -116.356 Base-Backbone interact. energy: -0.101 local terms energy: -159.504041 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -34.202 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: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -412.331149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.331149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.201123 (E_RNA) where: Base-Base interactions energy: -261.825 where: short stacking energy: -113.870 Base-Backbone interact. energy: 0.360 local terms energy: -151.735970 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -383.472082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.472082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.172152 (E_RNA) where: Base-Base interactions energy: -250.412 where: short stacking energy: -108.320 Base-Backbone interact. energy: 1.317 local terms energy: -135.077230 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -25.196 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: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -372.809462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.809462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.085651 (E_RNA) where: Base-Base interactions energy: -245.312 where: short stacking energy: -102.501 Base-Backbone interact. energy: -1.132 local terms energy: -126.641471 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -346.769764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.769764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.109160 (E_RNA) where: Base-Base interactions energy: -228.810 where: short stacking energy: -94.314 Base-Backbone interact. energy: -0.235 local terms energy: -118.064292 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -21.405 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: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -532.926796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.926796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.014794 (E_RNA) where: Base-Base interactions energy: -354.192 where: short stacking energy: -178.256 Base-Backbone interact. energy: -0.447 local terms energy: -178.375536 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -58.124 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: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -513.954209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.954209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.964127 (E_RNA) where: Base-Base interactions energy: -336.194 where: short stacking energy: -153.642 Base-Backbone interact. energy: -0.853 local terms energy: -176.917398 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -497.853270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.853270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.150813 (E_RNA) where: Base-Base interactions energy: -322.557 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.422 local terms energy: -175.171988 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -49.223 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: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -457.637647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.637647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.099578 (E_RNA) where: Base-Base interactions energy: -304.300 where: short stacking energy: -148.988 Base-Backbone interact. energy: -0.206 local terms energy: -153.594346 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -436.274923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.274923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.939783 (E_RNA) where: Base-Base interactions energy: -285.185 where: short stacking energy: -134.749 Base-Backbone interact. energy: -0.731 local terms energy: -151.023447 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -39.418 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: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -411.958789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.958789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.451193 (E_RNA) where: Base-Base interactions energy: -265.544 where: short stacking energy: -124.573 Base-Backbone interact. energy: 2.002 local terms energy: -148.909939 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -36.710 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: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -402.350445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.350445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.259629 (E_RNA) where: Base-Base interactions energy: -247.679 where: short stacking energy: -121.282 Base-Backbone interact. energy: -0.203 local terms energy: -155.377718 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -385.641959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.641959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.925383 (E_RNA) where: Base-Base interactions energy: -254.494 where: short stacking energy: -113.822 Base-Backbone interact. energy: -0.380 local terms energy: -131.051257 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -385.149687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.149687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.384844 (E_RNA) where: Base-Base interactions energy: -267.316 where: short stacking energy: -113.586 Base-Backbone interact. energy: -0.225 local terms energy: -117.843803 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -358.983522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.983522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.583253 (E_RNA) where: Base-Base interactions energy: -225.258 where: short stacking energy: -95.615 Base-Backbone interact. energy: 1.354 local terms energy: -135.679676 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -26.483 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: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -503.831053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.831053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.394449 (E_RNA) where: Base-Base interactions energy: -323.480 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.093 local terms energy: -180.820836 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -519.519415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.519415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.835525 (E_RNA) where: Base-Base interactions energy: -353.922 where: short stacking energy: -173.231 Base-Backbone interact. energy: -0.082 local terms energy: -165.831111 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -494.292683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.292683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.487093 (E_RNA) where: Base-Base interactions energy: -318.755 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.031 local terms energy: -175.700591 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -470.827255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.827255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.076048 (E_RNA) where: Base-Base interactions energy: -304.575 where: short stacking energy: -145.379 Base-Backbone interact. energy: -1.377 local terms energy: -165.124460 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -452.833510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.833510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.295644 (E_RNA) where: Base-Base interactions energy: -295.367 where: short stacking energy: -134.686 Base-Backbone interact. energy: 0.382 local terms energy: -158.310178 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -42.269 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: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -440.897073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.897073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.256399 (E_RNA) where: Base-Base interactions energy: -289.966 where: short stacking energy: -133.191 Base-Backbone interact. energy: -0.527 local terms energy: -150.763044 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -404.967233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.967233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.305575 (E_RNA) where: Base-Base interactions energy: -261.672 where: short stacking energy: -116.514 Base-Backbone interact. energy: -0.293 local terms energy: -143.340152 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -393.099594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.099594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.763994 (E_RNA) where: Base-Base interactions energy: -253.654 where: short stacking energy: -120.303 Base-Backbone interact. energy: -0.475 local terms energy: -139.634464 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -35.184 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: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -403.000731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.000731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.315941 (E_RNA) where: Base-Base interactions energy: -258.663 where: short stacking energy: -114.497 Base-Backbone interact. energy: -0.481 local terms energy: -144.171309 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -34.483 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: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -357.657626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.657626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.878261 (E_RNA) where: Base-Base interactions energy: -236.872 where: short stacking energy: -103.510 Base-Backbone interact. energy: 1.011 local terms energy: -122.017133 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -16.828 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: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -508.462658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.462658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.162052 (E_RNA) where: Base-Base interactions energy: -331.808 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.840 local terms energy: -176.513745 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -49.530 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: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -497.422625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.422625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.834002 (E_RNA) where: Base-Base interactions energy: -326.217 where: short stacking energy: -156.094 Base-Backbone interact. energy: -0.073 local terms energy: -171.544015 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -482.141763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.141763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.185549 (E_RNA) where: Base-Base interactions energy: -303.875 where: short stacking energy: -151.287 Base-Backbone interact. energy: 0.674 local terms energy: -178.984165 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -477.735272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.735272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.442029 (E_RNA) where: Base-Base interactions energy: -318.500 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.191 local terms energy: -159.750402 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -436.924947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.924947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.603938 (E_RNA) where: Base-Base interactions energy: -285.057 where: short stacking energy: -124.301 Base-Backbone interact. energy: -0.097 local terms energy: -152.450340 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -448.079721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.079721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.250866 (E_RNA) where: Base-Base interactions energy: -296.439 where: short stacking energy: -141.633 Base-Backbone interact. energy: -0.570 local terms energy: -151.242180 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -42.496 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: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -405.609917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.609917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.799959 (E_RNA) where: Base-Base interactions energy: -260.942 where: short stacking energy: -121.863 Base-Backbone interact. energy: 1.510 local terms energy: -146.367842 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -33.285 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: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -405.458931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.458931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.687129 (E_RNA) where: Base-Base interactions energy: -252.276 where: short stacking energy: -129.826 Base-Backbone interact. energy: -0.137 local terms energy: -154.274279 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -355.987711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.987711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.488146 (E_RNA) where: Base-Base interactions energy: -239.439 where: short stacking energy: -102.278 Base-Backbone interact. energy: 1.799 local terms energy: -118.848166 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -363.914754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.914754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.284689 (E_RNA) where: Base-Base interactions energy: -231.124 where: short stacking energy: -100.407 Base-Backbone interact. energy: 1.172 local terms energy: -134.332799 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -25.305 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: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -522.551641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.551641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.252245 (E_RNA) where: Base-Base interactions energy: -349.259 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.820 local terms energy: -173.173666 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -41.256 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: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -516.994476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.994476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.592169 (E_RNA) where: Base-Base interactions energy: -343.239 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.038 local terms energy: -174.314381 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -447.330783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.330783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.444790 (E_RNA) where: Base-Base interactions energy: -298.781 where: short stacking energy: -150.389 Base-Backbone interact. energy: -0.853 local terms energy: -147.810724 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -457.883000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.883000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.105008 (E_RNA) where: Base-Base interactions energy: -301.822 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.248 local terms energy: -156.035133 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -453.892386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.892386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.206805 (E_RNA) where: Base-Base interactions energy: -290.111 where: short stacking energy: -130.210 Base-Backbone interact. energy: -0.083 local terms energy: -164.012906 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -43.899 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: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -423.057781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.057781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.840933 (E_RNA) where: Base-Base interactions energy: -270.742 where: short stacking energy: -131.484 Base-Backbone interact. energy: -0.211 local terms energy: -152.887929 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -36.514 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: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -407.808682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.808682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.149061 (E_RNA) where: Base-Base interactions energy: -262.154 where: short stacking energy: -123.228 Base-Backbone interact. energy: -0.141 local terms energy: -145.855013 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -28.745 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: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -399.835177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.835177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.360726 (E_RNA) where: Base-Base interactions energy: -263.779 where: short stacking energy: -125.658 Base-Backbone interact. energy: 0.948 local terms energy: -137.530482 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -371.111875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.111875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.874608 (E_RNA) where: Base-Base interactions energy: -239.180 where: short stacking energy: -99.857 Base-Backbone interact. energy: 1.358 local terms energy: -134.052437 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -24.676 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: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -363.118515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.118515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.269332 (E_RNA) where: Base-Base interactions energy: -237.675 where: short stacking energy: -94.290 Base-Backbone interact. energy: 1.867 local terms energy: -127.460530 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -22.630 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: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -526.476617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.476617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.757668 (E_RNA) where: Base-Base interactions energy: -344.628 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.078 local terms energy: -182.052104 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -507.960024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.960024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.029269 (E_RNA) where: Base-Base interactions energy: -337.309 where: short stacking energy: -161.669 Base-Backbone interact. energy: 0.931 local terms energy: -172.650957 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -51.404 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: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -457.943439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.943439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.305440 (E_RNA) where: Base-Base interactions energy: -306.026 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.335 local terms energy: -151.945089 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -452.848942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.848942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.994691 (E_RNA) where: Base-Base interactions energy: -299.890 where: short stacking energy: -136.257 Base-Backbone interact. energy: -0.125 local terms energy: -152.979704 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -438.909324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.909324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.488108 (E_RNA) where: Base-Base interactions energy: -279.713 where: short stacking energy: -137.238 Base-Backbone interact. energy: 0.974 local terms energy: -160.748993 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -435.546223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.546223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.899398 (E_RNA) where: Base-Base interactions energy: -285.529 where: short stacking energy: -124.553 Base-Backbone interact. energy: -0.534 local terms energy: -149.835740 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -410.617612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.617612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.815422 (E_RNA) where: Base-Base interactions energy: -272.526 where: short stacking energy: -133.405 Base-Backbone interact. energy: 1.500 local terms energy: -139.788639 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -36.932 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: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -401.368647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.368647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.665930 (E_RNA) where: Base-Base interactions energy: -261.636 where: short stacking energy: -105.651 Base-Backbone interact. energy: 2.112 local terms energy: -142.141359 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -345.873394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.873394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.469290 (E_RNA) where: Base-Base interactions energy: -221.099 where: short stacking energy: -98.651 Base-Backbone interact. energy: -0.447 local terms energy: -124.923966 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -22.010 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: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -344.052941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.052941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.609187 (E_RNA) where: Base-Base interactions energy: -228.471 where: short stacking energy: -88.477 Base-Backbone interact. energy: 2.486 local terms energy: -118.623591 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -524.910104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.910104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.197223 (E_RNA) where: Base-Base interactions energy: -340.337 where: short stacking energy: -169.267 Base-Backbone interact. energy: -0.381 local terms energy: -184.479024 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -499.232507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.232507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.478579 (E_RNA) where: Base-Base interactions energy: -326.907 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.070 local terms energy: -172.501976 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -441.476215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.476215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.580035 (E_RNA) where: Base-Base interactions energy: -294.197 where: short stacking energy: -132.901 Base-Backbone interact. energy: -0.082 local terms energy: -147.300764 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -441.584907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.584907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.886850 (E_RNA) where: Base-Base interactions energy: -289.786 where: short stacking energy: -148.166 Base-Backbone interact. energy: -0.183 local terms energy: -151.918237 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -42.903 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: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -427.314244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.314244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.504165 (E_RNA) where: Base-Base interactions energy: -278.111 where: short stacking energy: -132.470 Base-Backbone interact. energy: -0.112 local terms energy: -150.281318 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -40.042 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: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -421.886343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.886343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.404995 (E_RNA) where: Base-Base interactions energy: -264.818 where: short stacking energy: -132.409 Base-Backbone interact. energy: -0.279 local terms energy: -157.308102 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -37.857 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: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -407.268863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.268863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.191682 (E_RNA) where: Base-Base interactions energy: -263.662 where: short stacking energy: -124.144 Base-Backbone interact. energy: -0.282 local terms energy: -144.247030 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -392.728809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.728809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.786296 (E_RNA) where: Base-Base interactions energy: -247.692 where: short stacking energy: -107.391 Base-Backbone interact. energy: 0.675 local terms energy: -145.768755 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -32.580 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: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -327.188927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.188927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.756830 (E_RNA) where: Base-Base interactions energy: -206.917 where: short stacking energy: -87.374 Base-Backbone interact. energy: -0.181 local terms energy: -120.658046 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -23.970 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: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -355.357686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.357686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.704105 (E_RNA) where: Base-Base interactions energy: -243.239 where: short stacking energy: -98.512 Base-Backbone interact. energy: 0.825 local terms energy: -113.290100 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -27.473 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: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -528.379757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.379757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.770642 (E_RNA) where: Base-Base interactions energy: -350.485 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.143 local terms energy: -178.142643 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -52.347 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: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -495.851527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.851527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.887799 (E_RNA) where: Base-Base interactions energy: -332.778 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.906 local terms energy: -163.203147 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -50.215 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: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -466.807029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.807029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.345924 (E_RNA) where: Base-Base interactions energy: -307.490 where: short stacking energy: -153.187 Base-Backbone interact. energy: 0.049 local terms energy: -159.904987 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -436.533359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.533359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.703747 (E_RNA) where: Base-Base interactions energy: -277.942 where: short stacking energy: -123.193 Base-Backbone interact. energy: 2.034 local terms energy: -160.795915 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -434.296791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.296791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.763804 (E_RNA) where: Base-Base interactions energy: -278.459 where: short stacking energy: -133.903 Base-Backbone interact. energy: -0.121 local terms energy: -156.184278 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -42.896 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: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -430.949753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.949753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.121591 (E_RNA) where: Base-Base interactions energy: -277.490 where: short stacking energy: -126.998 Base-Backbone interact. energy: 1.118 local terms energy: -154.749252 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -400.307841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.307841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.536793 (E_RNA) where: Base-Base interactions energy: -259.890 where: short stacking energy: -114.371 Base-Backbone interact. energy: -0.274 local terms energy: -140.372824 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -28.180 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: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -396.385801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.385801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.222457 (E_RNA) where: Base-Base interactions energy: -250.844 where: short stacking energy: -112.421 Base-Backbone interact. energy: -0.393 local terms energy: -145.985140 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -38.359 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: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -331.694396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.694396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.942884 (E_RNA) where: Base-Base interactions energy: -208.742 where: short stacking energy: -86.384 Base-Backbone interact. energy: -0.244 local terms energy: -123.956856 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -19.948 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: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -348.221572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.221572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.893099 (E_RNA) where: Base-Base interactions energy: -224.585 where: short stacking energy: -88.460 Base-Backbone interact. energy: -0.885 local terms energy: -123.423540 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -16.028 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: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -524.901246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.901246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.684556 (E_RNA) where: Base-Base interactions energy: -346.419 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.402 local terms energy: -178.864256 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -54.198 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: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -483.378158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.378158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.107407 (E_RNA) where: Base-Base interactions energy: -327.589 where: short stacking energy: -157.523 Base-Backbone interact. energy: 0.172 local terms energy: -156.690799 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -487.636604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.636604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.512092 (E_RNA) where: Base-Base interactions energy: -332.020 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.655 local terms energy: -155.836873 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -47.934 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: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -444.071996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.071996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.266022 (E_RNA) where: Base-Base interactions energy: -281.091 where: short stacking energy: -136.764 Base-Backbone interact. energy: -0.319 local terms energy: -162.855877 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -428.480019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.480019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.534511 (E_RNA) where: Base-Base interactions energy: -270.759 where: short stacking energy: -117.461 Base-Backbone interact. energy: -0.297 local terms energy: -157.478622 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -420.484271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.484271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.997624 (E_RNA) where: Base-Base interactions energy: -267.640 where: short stacking energy: -125.117 Base-Backbone interact. energy: -0.080 local terms energy: -153.277846 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -35.184 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: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -411.142834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.142834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.352167 (E_RNA) where: Base-Base interactions energy: -273.562 where: short stacking energy: -121.989 Base-Backbone interact. energy: 2.368 local terms energy: -140.158251 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -30.417 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -388.000145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.000145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.258459 (E_RNA) where: Base-Base interactions energy: -241.387 where: short stacking energy: -101.570 Base-Backbone interact. energy: -0.376 local terms energy: -146.495549 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -30.719 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -335.568804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.568804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.139070 (E_RNA) where: Base-Base interactions energy: -210.999 where: short stacking energy: -94.139 Base-Backbone interact. energy: -0.489 local terms energy: -126.650989 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 2.570 (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: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -374.440854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.440854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.644103 (E_RNA) where: Base-Base interactions energy: -255.518 where: short stacking energy: -110.165 Base-Backbone interact. energy: -0.164 local terms energy: -118.962129 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -28.582 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: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -511.515140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.515140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.993501 (E_RNA) where: Base-Base interactions energy: -327.155 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.071 local terms energy: -184.768287 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -48.112 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: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -505.696394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.696394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.222208 (E_RNA) where: Base-Base interactions energy: -328.613 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.098 local terms energy: -177.511382 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -49.416 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: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -487.374222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.374222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.154641 (E_RNA) where: Base-Base interactions energy: -325.364 where: short stacking energy: -147.157 Base-Backbone interact. energy: -0.111 local terms energy: -162.678974 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -40.280 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: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -438.690079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.690079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.127826 (E_RNA) where: Base-Base interactions energy: -281.406 where: short stacking energy: -136.014 Base-Backbone interact. energy: -0.150 local terms energy: -157.572189 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -431.383261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.383261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.651416 (E_RNA) where: Base-Base interactions energy: -287.419 where: short stacking energy: -130.057 Base-Backbone interact. energy: 0.607 local terms energy: -144.839134 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -425.710949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.710949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.246468 (E_RNA) where: Base-Base interactions energy: -267.218 where: short stacking energy: -121.096 Base-Backbone interact. energy: -0.068 local terms energy: -158.959855 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -37.784 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: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -423.831286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.831286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.410156 (E_RNA) where: Base-Base interactions energy: -278.084 where: short stacking energy: -136.551 Base-Backbone interact. energy: -0.485 local terms energy: -145.841601 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -41.573 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: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -402.941130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.941130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.085475 (E_RNA) where: Base-Base interactions energy: -264.995 where: short stacking energy: -125.918 Base-Backbone interact. energy: 0.697 local terms energy: -138.787214 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -37.020 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: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -365.579210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.579210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.234187 (E_RNA) where: Base-Base interactions energy: -227.553 where: short stacking energy: -98.159 Base-Backbone interact. energy: -0.680 local terms energy: -138.000460 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -22.922 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -318.221281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.221281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.762729 (E_RNA) where: Base-Base interactions energy: -197.991 where: short stacking energy: -92.455 Base-Backbone interact. energy: -0.195 local terms energy: -123.576961 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -17.367 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: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -498.451666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.451666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.564661 (E_RNA) where: Base-Base interactions energy: -328.050 where: short stacking energy: -154.908 Base-Backbone interact. energy: -0.130 local terms energy: -170.384387 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -504.386682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.386682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.751001 (E_RNA) where: Base-Base interactions energy: -334.688 where: short stacking energy: -150.338 Base-Backbone interact. energy: -0.516 local terms energy: -169.547179 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -508.613119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.613119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.756079 (E_RNA) where: Base-Base interactions energy: -336.054 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.009 local terms energy: -172.693460 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -52.262 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: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -428.493257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.493257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.572299 (E_RNA) where: Base-Base interactions energy: -277.276 where: short stacking energy: -127.909 Base-Backbone interact. energy: -0.137 local terms energy: -151.159293 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -441.538487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.538487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.682254 (E_RNA) where: Base-Base interactions energy: -280.433 where: short stacking energy: -147.528 Base-Backbone interact. energy: 1.963 local terms energy: -163.213039 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -417.491927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.491927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.950719 (E_RNA) where: Base-Base interactions energy: -264.926 where: short stacking energy: -122.902 Base-Backbone interact. energy: -0.235 local terms energy: -152.789591 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -36.055 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: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -417.873501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.873501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.147871 (E_RNA) where: Base-Base interactions energy: -262.952 where: short stacking energy: -120.919 Base-Backbone interact. energy: -0.206 local terms energy: -154.989400 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -368.735611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.735611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.188649 (E_RNA) where: Base-Base interactions energy: -240.556 where: short stacking energy: -107.018 Base-Backbone interact. energy: -0.389 local terms energy: -129.244009 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -378.813832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.813832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.334731 (E_RNA) where: Base-Base interactions energy: -237.761 where: short stacking energy: -125.899 Base-Backbone interact. energy: -0.098 local terms energy: -141.476364 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -31.001 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: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -312.409244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.409244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.042741 (E_RNA) where: Base-Base interactions energy: -207.148 where: short stacking energy: -82.720 Base-Backbone interact. energy: 3.231 local terms energy: -109.124969 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -18.110 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: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -512.039132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.039132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.341686 (E_RNA) where: Base-Base interactions energy: -329.939 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.324 local terms energy: -182.078836 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -492.963788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.963788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.982807 (E_RNA) where: Base-Base interactions energy: -326.394 where: short stacking energy: -154.830 Base-Backbone interact. energy: 0.597 local terms energy: -167.186500 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -494.789250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.789250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.303047 (E_RNA) where: Base-Base interactions energy: -318.124 where: short stacking energy: -146.925 Base-Backbone interact. energy: -0.262 local terms energy: -176.916775 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -449.743609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.743609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.117506 (E_RNA) where: Base-Base interactions energy: -284.385 where: short stacking energy: -135.421 Base-Backbone interact. energy: -0.315 local terms energy: -165.417893 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -37.764 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: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -433.719718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.719718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.828088 (E_RNA) where: Base-Base interactions energy: -281.026 where: short stacking energy: -138.741 Base-Backbone interact. energy: -0.250 local terms energy: -152.551886 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -428.845749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.845749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.408849 (E_RNA) where: Base-Base interactions energy: -285.205 where: short stacking energy: -139.007 Base-Backbone interact. energy: -0.409 local terms energy: -143.794494 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -28.397 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: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -415.415131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.415131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.722035 (E_RNA) where: Base-Base interactions energy: -266.134 where: short stacking energy: -127.187 Base-Backbone interact. energy: 2.106 local terms energy: -151.694316 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -384.064288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.064288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.315779 (E_RNA) where: Base-Base interactions energy: -252.417 where: short stacking energy: -122.660 Base-Backbone interact. energy: 0.081 local terms energy: -131.979871 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -350.850511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.850511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.045167 (E_RNA) where: Base-Base interactions energy: -223.189 where: short stacking energy: -89.939 Base-Backbone interact. energy: -0.396 local terms energy: -130.460767 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -378.587128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.587128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.145281 (E_RNA) where: Base-Base interactions energy: -246.094 where: short stacking energy: -116.418 Base-Backbone interact. energy: 0.036 local terms energy: -133.087212 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -512.157131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.157131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.445956 (E_RNA) where: Base-Base interactions energy: -335.633 where: short stacking energy: -154.657 Base-Backbone interact. energy: -0.366 local terms energy: -176.447402 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -520.142130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.142130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.955499 (E_RNA) where: Base-Base interactions energy: -337.585 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.100 local terms energy: -183.270812 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -52.419 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: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -479.444784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.444784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.085053 (E_RNA) where: Base-Base interactions energy: -315.400 where: short stacking energy: -143.666 Base-Backbone interact. energy: -0.040 local terms energy: -164.645808 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -39.828 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: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -441.962176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.962176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.469068 (E_RNA) where: Base-Base interactions energy: -297.250 where: short stacking energy: -126.739 Base-Backbone interact. energy: -0.438 local terms energy: -144.781267 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -34.644 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: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -432.352597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.352597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.535721 (E_RNA) where: Base-Base interactions energy: -271.253 where: short stacking energy: -125.595 Base-Backbone interact. energy: -0.151 local terms energy: -161.132495 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -422.286795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.286795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.588465 (E_RNA) where: Base-Base interactions energy: -261.055 where: short stacking energy: -121.678 Base-Backbone interact. energy: -0.029 local terms energy: -161.503768 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -413.162938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.162938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.411438 (E_RNA) where: Base-Base interactions energy: -271.834 where: short stacking energy: -112.847 Base-Backbone interact. energy: -0.226 local terms energy: -141.351446 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -398.909572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.909572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.963187 (E_RNA) where: Base-Base interactions energy: -257.654 where: short stacking energy: -119.254 Base-Backbone interact. energy: 0.572 local terms energy: -142.880700 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -354.326287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.326287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.000443 (E_RNA) where: Base-Base interactions energy: -240.783 where: short stacking energy: -120.804 Base-Backbone interact. energy: -0.358 local terms energy: -114.859910 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -35.168 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: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -372.746904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.746904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.966133 (E_RNA) where: Base-Base interactions energy: -252.986 where: short stacking energy: -107.394 Base-Backbone interact. energy: 0.315 local terms energy: -120.295004 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -27.011 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: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -508.924297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.924297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.374119 (E_RNA) where: Base-Base interactions energy: -340.606 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.202 local terms energy: -168.566298 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -43.762 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: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -498.330260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.330260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.364088 (E_RNA) where: Base-Base interactions energy: -323.687 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.546 local terms energy: -175.131594 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -49.110 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: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -450.795183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.795183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.863860 (E_RNA) where: Base-Base interactions energy: -278.524 where: short stacking energy: -131.648 Base-Backbone interact. energy: -0.263 local terms energy: -173.076801 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -462.724323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.724323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.742995 (E_RNA) where: Base-Base interactions energy: -305.761 where: short stacking energy: -138.992 Base-Backbone interact. energy: 0.452 local terms energy: -158.433869 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -43.935 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: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -436.390590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.390590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.552347 (E_RNA) where: Base-Base interactions energy: -288.128 where: short stacking energy: -139.536 Base-Backbone interact. energy: -0.697 local terms energy: -147.727660 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -408.892618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.892618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.570451 (E_RNA) where: Base-Base interactions energy: -261.903 where: short stacking energy: -113.051 Base-Backbone interact. energy: -0.447 local terms energy: -147.220419 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -38.904 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: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -414.984460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.984460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.360085 (E_RNA) where: Base-Base interactions energy: -266.699 where: short stacking energy: -119.265 Base-Backbone interact. energy: -0.326 local terms energy: -148.335923 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -388.059581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.059581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.327555 (E_RNA) where: Base-Base interactions energy: -259.934 where: short stacking energy: -117.885 Base-Backbone interact. energy: -0.225 local terms energy: -128.168585 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -384.087015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.087015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.780372 (E_RNA) where: Base-Base interactions energy: -247.733 where: short stacking energy: -116.505 Base-Backbone interact. energy: -0.450 local terms energy: -136.597336 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -341.706264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.706264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.590384 (E_RNA) where: Base-Base interactions energy: -220.535 where: short stacking energy: -90.205 Base-Backbone interact. energy: 0.555 local terms energy: -123.609754 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -28.041 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: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -514.407219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.407219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.577533 (E_RNA) where: Base-Base interactions energy: -338.681 where: short stacking energy: -158.298 Base-Backbone interact. energy: 1.518 local terms energy: -177.414625 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -45.827 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: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -472.218408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.218408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.920780 (E_RNA) where: Base-Base interactions energy: -305.804 where: short stacking energy: -153.996 Base-Backbone interact. energy: -0.354 local terms energy: -166.763563 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -43.612 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: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -465.549412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.549412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.303438 (E_RNA) where: Base-Base interactions energy: -294.836 where: short stacking energy: -143.643 Base-Backbone interact. energy: 0.600 local terms energy: -172.067070 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -45.423 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: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -476.622304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.622304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.998054 (E_RNA) where: Base-Base interactions energy: -321.042 where: short stacking energy: -144.917 Base-Backbone interact. energy: -0.336 local terms energy: -155.620138 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -41.624 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: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -431.223792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.223792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.410257 (E_RNA) where: Base-Base interactions energy: -277.678 where: short stacking energy: -121.131 Base-Backbone interact. energy: -0.711 local terms energy: -153.021380 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -418.317555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.317555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.542209 (E_RNA) where: Base-Base interactions energy: -274.039 where: short stacking energy: -116.451 Base-Backbone interact. energy: -0.071 local terms energy: -144.431839 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -35.155 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: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -399.059146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.059146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.472144 (E_RNA) where: Base-Base interactions energy: -257.958 where: short stacking energy: -110.111 Base-Backbone interact. energy: 0.326 local terms energy: -141.839884 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -395.194017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.194017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.301496 (E_RNA) where: Base-Base interactions energy: -249.899 where: short stacking energy: -111.240 Base-Backbone interact. energy: -0.184 local terms energy: -145.219026 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -378.134079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.134079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.915131 (E_RNA) where: Base-Base interactions energy: -249.528 where: short stacking energy: -106.995 Base-Backbone interact. energy: -0.568 local terms energy: -128.818899 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -29.598 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: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -341.323015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.323015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.734153 (E_RNA) where: Base-Base interactions energy: -224.094 where: short stacking energy: -103.704 Base-Backbone interact. energy: 1.577 local terms energy: -120.217092 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -25.879 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: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -526.920422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.920422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.180929 (E_RNA) where: Base-Base interactions energy: -340.079 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.041 local terms energy: -187.060730 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -481.011514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.011514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.487998 (E_RNA) where: Base-Base interactions energy: -309.688 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.396 local terms energy: -171.403948 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -48.750 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: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -499.476378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.476378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.494884 (E_RNA) where: Base-Base interactions energy: -323.062 where: short stacking energy: -145.959 Base-Backbone interact. energy: -0.482 local terms energy: -175.950421 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -437.809475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.809475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.132975 (E_RNA) where: Base-Base interactions energy: -275.280 where: short stacking energy: -135.515 Base-Backbone interact. energy: -1.038 local terms energy: -161.815522 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -436.934934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.934934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.388802 (E_RNA) where: Base-Base interactions energy: -284.455 where: short stacking energy: -140.356 Base-Backbone interact. energy: -0.279 local terms energy: -152.654814 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -422.879572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.879572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.505971 (E_RNA) where: Base-Base interactions energy: -269.893 where: short stacking energy: -138.579 Base-Backbone interact. energy: -0.031 local terms energy: -153.581671 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -425.538400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.538400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.796896 (E_RNA) where: Base-Base interactions energy: -265.438 where: short stacking energy: -129.860 Base-Backbone interact. energy: -0.101 local terms energy: -160.257630 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -379.360089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.360089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.135853 (E_RNA) where: Base-Base interactions energy: -237.677 where: short stacking energy: -110.551 Base-Backbone interact. energy: -0.223 local terms energy: -142.235940 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -392.186477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.186477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.668683 (E_RNA) where: Base-Base interactions energy: -248.147 where: short stacking energy: -122.253 Base-Backbone interact. energy: -0.238 local terms energy: -144.283445 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -33.698 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: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -342.846025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.846025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.818379 (E_RNA) where: Base-Base interactions energy: -224.523 where: short stacking energy: -95.211 Base-Backbone interact. energy: -0.205 local terms energy: -119.089754 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -511.336688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.336688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.577435 (E_RNA) where: Base-Base interactions energy: -325.980 where: short stacking energy: -153.501 Base-Backbone interact. energy: -0.095 local terms energy: -186.502749 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -49.779 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: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -521.053496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.053496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.266069 (E_RNA) where: Base-Base interactions energy: -342.523 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.411 local terms energy: -178.331762 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -461.488989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.488989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.608477 (E_RNA) where: Base-Base interactions energy: -297.566 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.196 local terms energy: -163.846510 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -42.799 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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -489.356984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.356984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.709037 (E_RNA) where: Base-Base interactions energy: -325.277 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.061 local terms energy: -164.370728 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -442.499330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.499330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.196753 (E_RNA) where: Base-Base interactions energy: -281.136 where: short stacking energy: -136.659 Base-Backbone interact. energy: -0.101 local terms energy: -161.960591 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -42.466 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: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -435.005862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.005862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.165201 (E_RNA) where: Base-Base interactions energy: -291.128 where: short stacking energy: -130.370 Base-Backbone interact. energy: 1.129 local terms energy: -145.166310 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -408.895489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.895489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.803369 (E_RNA) where: Base-Base interactions energy: -267.922 where: short stacking energy: -120.854 Base-Backbone interact. energy: -0.267 local terms energy: -141.613573 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -395.131083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.131083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.216928 (E_RNA) where: Base-Base interactions energy: -245.899 where: short stacking energy: -103.039 Base-Backbone interact. energy: -0.474 local terms energy: -148.843064 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -31.803 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: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -386.594011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.594011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.056233 (E_RNA) where: Base-Base interactions energy: -250.542 where: short stacking energy: -110.249 Base-Backbone interact. energy: -0.258 local terms energy: -136.256504 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -30.476 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -348.921903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.921903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.174381 (E_RNA) where: Base-Base interactions energy: -222.503 where: short stacking energy: -90.512 Base-Backbone interact. energy: -0.564 local terms energy: -126.107076 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -26.640 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: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -528.826730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.826730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.951395 (E_RNA) where: Base-Base interactions energy: -348.036 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.318 local terms energy: -180.596907 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -54.320 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: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -507.533854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.533854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.772179 (E_RNA) where: Base-Base interactions energy: -330.740 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.020 local terms energy: -177.011936 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -47.548 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: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -497.994394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.994394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.049595 (E_RNA) where: Base-Base interactions energy: -327.324 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.006 local terms energy: -170.719993 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -431.029555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.029555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.473373 (E_RNA) where: Base-Base interactions energy: -286.616 where: short stacking energy: -137.500 Base-Backbone interact. energy: -0.183 local terms energy: -144.674878 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -36.066 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -436.660735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.660735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.512567 (E_RNA) where: Base-Base interactions energy: -275.737 where: short stacking energy: -128.116 Base-Backbone interact. energy: -0.127 local terms energy: -161.648299 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -35.974 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: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -433.126559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.126559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.308081 (E_RNA) where: Base-Base interactions energy: -277.220 where: short stacking energy: -127.558 Base-Backbone interact. energy: 0.698 local terms energy: -157.785573 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -42.034 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: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -411.663178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.663178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.866442 (E_RNA) where: Base-Base interactions energy: -283.055 where: short stacking energy: -119.919 Base-Backbone interact. energy: -0.686 local terms energy: -128.125528 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -391.624911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.624911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.682743 (E_RNA) where: Base-Base interactions energy: -257.116 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.582 local terms energy: -133.985018 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -36.144 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: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -373.217232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.217232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.295862 (E_RNA) where: Base-Base interactions energy: -234.089 where: short stacking energy: -100.563 Base-Backbone interact. energy: -0.897 local terms energy: -138.309881 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -31.767 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: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -364.172249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.172249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.579254 (E_RNA) where: Base-Base interactions energy: -247.870 where: short stacking energy: -114.249 Base-Backbone interact. energy: -0.591 local terms energy: -117.118603 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -512.105251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.105251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.616467 (E_RNA) where: Base-Base interactions energy: -334.540 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.283 local terms energy: -177.793832 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -44.894 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: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -512.078699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.078699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.088681 (E_RNA) where: Base-Base interactions energy: -337.305 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.046 local terms energy: -174.737095 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -510.880980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.880980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.513902 (E_RNA) where: Base-Base interactions energy: -345.619 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.272 local terms energy: -165.622760 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -46.095 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: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -471.355415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.355415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.563791 (E_RNA) where: Base-Base interactions energy: -307.773 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.123 local terms energy: -163.667700 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -40.944 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: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -428.212226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.212226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.748798 (E_RNA) where: Base-Base interactions energy: -284.571 where: short stacking energy: -131.611 Base-Backbone interact. energy: -0.135 local terms energy: -144.042481 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -41.723 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: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -414.348933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.348933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.512208 (E_RNA) where: Base-Base interactions energy: -265.443 where: short stacking energy: -117.467 Base-Backbone interact. energy: -0.582 local terms energy: -148.487370 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -411.160550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.160550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.478841 (E_RNA) where: Base-Base interactions energy: -272.244 where: short stacking energy: -116.398 Base-Backbone interact. energy: -1.134 local terms energy: -138.100983 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -384.597949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.597949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.104891 (E_RNA) where: Base-Base interactions energy: -248.827 where: short stacking energy: -113.472 Base-Backbone interact. energy: -0.013 local terms energy: -136.264355 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -378.666217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.666217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.171138 (E_RNA) where: Base-Base interactions energy: -252.206 where: short stacking energy: -124.501 Base-Backbone interact. energy: 2.211 local terms energy: -129.175659 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -381.420048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.420048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.567155 (E_RNA) where: Base-Base interactions energy: -246.492 where: short stacking energy: -114.229 Base-Backbone interact. energy: -0.147 local terms energy: -134.928710 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -33.389 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: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -508.755296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.755296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.008024 (E_RNA) where: Base-Base interactions energy: -337.815 where: short stacking energy: -155.661 Base-Backbone interact. energy: -0.566 local terms energy: -170.626643 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -501.735075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.735075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.206929 (E_RNA) where: Base-Base interactions energy: -316.366 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.651 local terms energy: -185.190053 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -53.540 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: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -466.988683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.988683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.352409 (E_RNA) where: Base-Base interactions energy: -310.316 where: short stacking energy: -152.706 Base-Backbone interact. energy: -0.238 local terms energy: -156.797981 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -487.373962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.373962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.597802 (E_RNA) where: Base-Base interactions energy: -327.051 where: short stacking energy: -158.516 Base-Backbone interact. energy: 3.794 local terms energy: -164.341013 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -443.481770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.481770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.778179 (E_RNA) where: Base-Base interactions energy: -288.120 where: short stacking energy: -135.165 Base-Backbone interact. energy: -0.085 local terms energy: -155.573493 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -427.460113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.460113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.769524 (E_RNA) where: Base-Base interactions energy: -280.452 where: short stacking energy: -143.088 Base-Backbone interact. energy: 0.474 local terms energy: -147.792161 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -37.964 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: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -422.904005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.904005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.045034 (E_RNA) where: Base-Base interactions energy: -281.283 where: short stacking energy: -136.064 Base-Backbone interact. energy: -0.022 local terms energy: -141.740249 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -393.151673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.151673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.563743 (E_RNA) where: Base-Base interactions energy: -255.112 where: short stacking energy: -117.617 Base-Backbone interact. energy: -1.044 local terms energy: -137.407066 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -385.578299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.578299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.647633 (E_RNA) where: Base-Base interactions energy: -251.798 where: short stacking energy: -115.144 Base-Backbone interact. energy: -0.529 local terms energy: -133.319861 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -342.819920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.819920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.094939 (E_RNA) where: Base-Base interactions energy: -231.310 where: short stacking energy: -92.822 Base-Backbone interact. energy: 4.241 local terms energy: -116.025187 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -510.286635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.286635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.374899 (E_RNA) where: Base-Base interactions energy: -325.550 where: short stacking energy: -149.447 Base-Backbone interact. energy: -0.022 local terms energy: -184.803075 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -47.101 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: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -489.749214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.749214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.113497 (E_RNA) where: Base-Base interactions energy: -314.254 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.064 local terms energy: -175.796049 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -481.618873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.618873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.670262 (E_RNA) where: Base-Base interactions energy: -325.881 where: short stacking energy: -139.838 Base-Backbone interact. energy: -1.254 local terms energy: -155.534471 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -40.991 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: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -476.982034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.982034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.200177 (E_RNA) where: Base-Base interactions energy: -317.981 where: short stacking energy: -146.812 Base-Backbone interact. energy: -0.389 local terms energy: -158.829990 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -429.304229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.304229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.026371 (E_RNA) where: Base-Base interactions energy: -270.999 where: short stacking energy: -128.590 Base-Backbone interact. energy: -0.057 local terms energy: -158.969575 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -422.148062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.148062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.394619 (E_RNA) where: Base-Base interactions energy: -270.042 where: short stacking energy: -124.351 Base-Backbone interact. energy: -0.999 local terms energy: -151.353452 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -410.620861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.620861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.951346 (E_RNA) where: Base-Base interactions energy: -271.955 where: short stacking energy: -128.147 Base-Backbone interact. energy: -0.293 local terms energy: -138.702958 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -400.624420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.624420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.692885 (E_RNA) where: Base-Base interactions energy: -267.799 where: short stacking energy: -120.727 Base-Backbone interact. energy: -0.026 local terms energy: -132.868142 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -31.682 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: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -388.716673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.716673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.977431 (E_RNA) where: Base-Base interactions energy: -253.164 where: short stacking energy: -117.941 Base-Backbone interact. energy: -0.149 local terms energy: -135.664548 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -392.533598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.533598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.939579 (E_RNA) where: Base-Base interactions energy: -253.297 where: short stacking energy: -120.734 Base-Backbone interact. energy: -0.301 local terms energy: -139.341282 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -37.361 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: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -508.501255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.501255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.048747 (E_RNA) where: Base-Base interactions energy: -332.214 where: short stacking energy: -176.365 Base-Backbone interact. energy: -0.394 local terms energy: -176.441320 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -53.966 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -495.166414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.166414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.252499 (E_RNA) where: Base-Base interactions energy: -325.015 where: short stacking energy: -147.436 Base-Backbone interact. energy: -0.622 local terms energy: -169.615016 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -483.869932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.869932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.131762 (E_RNA) where: Base-Base interactions energy: -322.468 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.145 local terms energy: -161.518105 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -42.971 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: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -479.952138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.952138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.150237 (E_RNA) where: Base-Base interactions energy: -319.584 where: short stacking energy: -150.908 Base-Backbone interact. energy: -0.252 local terms energy: -160.313477 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -426.246598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.246598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.680689 (E_RNA) where: Base-Base interactions energy: -266.592 where: short stacking energy: -133.049 Base-Backbone interact. energy: -0.760 local terms energy: -159.328600 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -433.468759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.468759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.819346 (E_RNA) where: Base-Base interactions energy: -284.971 where: short stacking energy: -135.749 Base-Backbone interact. energy: -0.027 local terms energy: -148.821648 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -411.878254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.878254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.210422 (E_RNA) where: Base-Base interactions energy: -269.094 where: short stacking energy: -127.570 Base-Backbone interact. energy: -0.072 local terms energy: -143.045128 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -386.830652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.830652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.197294 (E_RNA) where: Base-Base interactions energy: -261.644 where: short stacking energy: -105.689 Base-Backbone interact. energy: -0.246 local terms energy: -125.307749 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -30.079 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: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -399.759703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.759703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.637906 (E_RNA) where: Base-Base interactions energy: -250.190 where: short stacking energy: -113.570 Base-Backbone interact. energy: 0.600 local terms energy: -151.047827 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -28.714 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: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -363.730522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.730522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.641686 (E_RNA) where: Base-Base interactions energy: -226.659 where: short stacking energy: -99.424 Base-Backbone interact. energy: -0.513 local terms energy: -137.469672 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -26.818 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: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -512.141631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.141631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.259424 (E_RNA) where: Base-Base interactions energy: -327.302 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.090 local terms energy: -184.866992 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -54.184 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: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -499.708318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.708318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.990494 (E_RNA) where: Base-Base interactions energy: -328.998 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.107 local terms energy: -170.885697 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -44.541 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: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -504.944031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.944031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.085869 (E_RNA) where: Base-Base interactions energy: -329.397 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.041 local terms energy: -175.647365 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -42.931 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: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -444.947906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.947906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.659410 (E_RNA) where: Base-Base interactions energy: -287.761 where: short stacking energy: -140.016 Base-Backbone interact. energy: 1.049 local terms energy: -158.947072 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -43.415 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: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -430.807869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.807869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.434374 (E_RNA) where: Base-Base interactions energy: -273.152 where: short stacking energy: -122.551 Base-Backbone interact. energy: -0.175 local terms energy: -158.107670 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -428.428414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.428414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.918745 (E_RNA) where: Base-Base interactions energy: -287.574 where: short stacking energy: -145.047 Base-Backbone interact. energy: -0.279 local terms energy: -141.066135 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -43.426 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: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -411.709215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.709215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.909679 (E_RNA) where: Base-Base interactions energy: -267.600 where: short stacking energy: -119.880 Base-Backbone interact. energy: -0.285 local terms energy: -144.023994 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -401.224215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.224215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.560895 (E_RNA) where: Base-Base interactions energy: -257.921 where: short stacking energy: -117.256 Base-Backbone interact. energy: -0.158 local terms energy: -143.481930 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -394.481731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.481731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.282316 (E_RNA) where: Base-Base interactions energy: -252.541 where: short stacking energy: -120.161 Base-Backbone interact. energy: -0.234 local terms energy: -142.507921 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -384.340158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.340158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.438384 (E_RNA) where: Base-Base interactions energy: -231.421 where: short stacking energy: -99.462 Base-Backbone interact. energy: -0.356 local terms energy: -152.661533 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -34.443 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: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -516.880357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.880357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.409348 (E_RNA) where: Base-Base interactions energy: -336.667 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.021 local terms energy: -180.721064 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -46.676 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: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -493.382615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.382615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.748150 (E_RNA) where: Base-Base interactions energy: -310.892 where: short stacking energy: -152.160 Base-Backbone interact. energy: -0.075 local terms energy: -182.781258 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -52.512 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -496.061609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.061609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.685739 (E_RNA) where: Base-Base interactions energy: -327.540 where: short stacking energy: -148.725 Base-Backbone interact. energy: -0.125 local terms energy: -169.020807 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -449.191443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.191443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.375552 (E_RNA) where: Base-Base interactions energy: -283.321 where: short stacking energy: -131.822 Base-Backbone interact. energy: -0.993 local terms energy: -165.061166 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -440.439699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.439699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.944599 (E_RNA) where: Base-Base interactions energy: -287.137 where: short stacking energy: -136.654 Base-Backbone interact. energy: -0.474 local terms energy: -153.333311 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -39.603 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: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -424.501792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.501792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.919202 (E_RNA) where: Base-Base interactions energy: -273.666 where: short stacking energy: -131.131 Base-Backbone interact. energy: -0.203 local terms energy: -151.050394 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -401.140262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.140262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.616775 (E_RNA) where: Base-Base interactions energy: -254.466 where: short stacking energy: -115.808 Base-Backbone interact. energy: -0.577 local terms energy: -146.574479 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -396.404862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.404862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.025416 (E_RNA) where: Base-Base interactions energy: -256.081 where: short stacking energy: -113.751 Base-Backbone interact. energy: -0.314 local terms energy: -140.630590 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -36.097 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: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -397.471018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.471018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.359738 (E_RNA) where: Base-Base interactions energy: -244.873 where: short stacking energy: -109.862 Base-Backbone interact. energy: 0.278 local terms energy: -153.764966 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -375.568345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.568345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.737367 (E_RNA) where: Base-Base interactions energy: -256.262 where: short stacking energy: -107.638 Base-Backbone interact. energy: -0.080 local terms energy: -119.395752 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -19.909 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: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -521.242273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.242273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.514840 (E_RNA) where: Base-Base interactions energy: -338.587 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.689 local terms energy: -182.238665 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -48.258 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: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -523.386423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.386423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.667728 (E_RNA) where: Base-Base interactions energy: -341.793 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.098 local terms energy: -181.776805 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -50.051 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: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -482.844757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.844757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.860520 (E_RNA) where: Base-Base interactions energy: -311.689 where: short stacking energy: -155.194 Base-Backbone interact. energy: -0.086 local terms energy: -172.084820 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -53.902 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: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -458.656172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.656172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.955708 (E_RNA) where: Base-Base interactions energy: -298.457 where: short stacking energy: -146.619 Base-Backbone interact. energy: -0.042 local terms energy: -160.456595 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -44.385 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: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -430.727029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.727029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.140022 (E_RNA) where: Base-Base interactions energy: -269.719 where: short stacking energy: -118.555 Base-Backbone interact. energy: -0.093 local terms energy: -161.327677 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -420.852340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.852340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.058150 (E_RNA) where: Base-Base interactions energy: -270.932 where: short stacking energy: -133.623 Base-Backbone interact. energy: 1.702 local terms energy: -151.828047 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -404.682778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.682778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.006547 (E_RNA) where: Base-Base interactions energy: -264.624 where: short stacking energy: -126.912 Base-Backbone interact. energy: -0.669 local terms energy: -139.713880 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -414.389389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.389389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.925349 (E_RNA) where: Base-Base interactions energy: -281.388 where: short stacking energy: -118.632 Base-Backbone interact. energy: 0.487 local terms energy: -134.024581 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -27.708 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: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -389.932410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.932410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.237564 (E_RNA) where: Base-Base interactions energy: -255.167 where: short stacking energy: -115.015 Base-Backbone interact. energy: -0.320 local terms energy: -134.750546 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -360.762938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.762938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.836383 (E_RNA) where: Base-Base interactions energy: -242.132 where: short stacking energy: -107.985 Base-Backbone interact. energy: -0.443 local terms energy: -118.260741 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -26.165 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: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -521.369938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.369938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.841117 (E_RNA) where: Base-Base interactions energy: -351.746 where: short stacking energy: -168.175 Base-Backbone interact. energy: -0.363 local terms energy: -169.731981 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -46.332 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: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -517.831689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.831689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.201193 (E_RNA) where: Base-Base interactions energy: -346.196 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.265 local terms energy: -171.739837 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -49.232 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: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -477.821919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.821919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.942803 (E_RNA) where: Base-Base interactions energy: -307.319 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.609 local terms energy: -170.015165 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -42.009 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: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -449.379105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.379105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.660511 (E_RNA) where: Base-Base interactions energy: -290.187 where: short stacking energy: -137.253 Base-Backbone interact. energy: -0.205 local terms energy: -159.269275 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -441.272036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.272036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.620203 (E_RNA) where: Base-Base interactions energy: -277.781 where: short stacking energy: -132.078 Base-Backbone interact. energy: -0.349 local terms energy: -163.489995 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -411.940150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.940150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.372720 (E_RNA) where: Base-Base interactions energy: -259.543 where: short stacking energy: -115.721 Base-Backbone interact. energy: -0.116 local terms energy: -152.713286 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -38.681 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: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -400.937234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.937234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.420727 (E_RNA) where: Base-Base interactions energy: -254.670 where: short stacking energy: -115.035 Base-Backbone interact. energy: -0.920 local terms energy: -145.830527 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -22.062 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: 410 Temperature: 1.250000 Total energy: -404.952155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.952155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.409168 (E_RNA) where: Base-Base interactions energy: -266.358 where: short stacking energy: -128.740 Base-Backbone interact. energy: 0.172 local terms energy: -139.223016 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -390.195598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.195598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.181515 (E_RNA) where: Base-Base interactions energy: -249.572 where: short stacking energy: -118.503 Base-Backbone interact. energy: -0.193 local terms energy: -141.415759 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -391.817101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.817101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.717227 (E_RNA) where: Base-Base interactions energy: -260.903 where: short stacking energy: -122.840 Base-Backbone interact. energy: -0.125 local terms energy: -131.689831 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -520.255347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.255347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.395091 (E_RNA) where: Base-Base interactions energy: -345.616 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.366 local terms energy: -174.412215 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -519.616518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.616518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.254538 (E_RNA) where: Base-Base interactions energy: -339.871 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.191 local terms energy: -180.192431 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -504.500834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.500834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.032077 (E_RNA) where: Base-Base interactions energy: -320.749 where: short stacking energy: -156.195 Base-Backbone interact. energy: -0.021 local terms energy: -184.261781 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -446.931171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.931171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.830816 (E_RNA) where: Base-Base interactions energy: -291.325 where: short stacking energy: -147.204 Base-Backbone interact. energy: -0.026 local terms energy: -156.479651 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -42.674 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: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -445.515301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.515301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.734962 (E_RNA) where: Base-Base interactions energy: -296.780 where: short stacking energy: -148.997 Base-Backbone interact. energy: -0.146 local terms energy: -148.808573 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -45.020 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: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -418.936993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.936993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.366698 (E_RNA) where: Base-Base interactions energy: -286.464 where: short stacking energy: -125.400 Base-Backbone interact. energy: 1.038 local terms energy: -133.941259 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -424.730159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.730159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.326122 (E_RNA) where: Base-Base interactions energy: -279.062 where: short stacking energy: -136.449 Base-Backbone interact. energy: -0.044 local terms energy: -146.220922 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -34.960 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: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -406.089253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.089253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.952149 (E_RNA) where: Base-Base interactions energy: -253.679 where: short stacking energy: -115.626 Base-Backbone interact. energy: -0.092 local terms energy: -153.180610 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -377.074067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.074067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.976853 (E_RNA) where: Base-Base interactions energy: -240.061 where: short stacking energy: -107.579 Base-Backbone interact. energy: -0.319 local terms energy: -139.597431 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -365.050134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.050134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.958064 (E_RNA) where: Base-Base interactions energy: -238.268 where: short stacking energy: -103.352 Base-Backbone interact. energy: -0.602 local terms energy: -128.087835 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -26.742 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: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -523.523782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.523782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.683368 (E_RNA) where: Base-Base interactions energy: -350.183 where: short stacking energy: -158.714 Base-Backbone interact. energy: -0.285 local terms energy: -173.215242 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -515.572914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.572914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.312841 (E_RNA) where: Base-Base interactions energy: -342.962 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.331 local terms energy: -173.020360 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -50.605 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: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -505.156869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.156869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.913971 (E_RNA) where: Base-Base interactions energy: -337.320 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.516 local terms energy: -168.078298 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -448.329733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.329733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.016329 (E_RNA) where: Base-Base interactions energy: -272.921 where: short stacking energy: -135.118 Base-Backbone interact. energy: -0.108 local terms energy: -175.986862 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -44.555 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: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -434.007862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.007862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.387063 (E_RNA) where: Base-Base interactions energy: -276.989 where: short stacking energy: -125.864 Base-Backbone interact. energy: 0.073 local terms energy: -157.470732 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -36.523 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: 412 Temperature: 1.150000 Total energy: -429.130948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.130948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.256462 (E_RNA) where: Base-Base interactions energy: -273.964 where: short stacking energy: -135.651 Base-Backbone interact. energy: -0.124 local terms energy: -155.168016 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -412.297367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.297367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.713452 (E_RNA) where: Base-Base interactions energy: -273.656 where: short stacking energy: -121.279 Base-Backbone interact. energy: -0.103 local terms energy: -138.954442 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -394.880289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.880289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.008230 (E_RNA) where: Base-Base interactions energy: -255.005 where: short stacking energy: -115.421 Base-Backbone interact. energy: -0.153 local terms energy: -139.849681 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -385.831728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.831728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.729271 (E_RNA) where: Base-Base interactions energy: -256.954 where: short stacking energy: -113.022 Base-Backbone interact. energy: -0.902 local terms energy: -128.873451 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -30.037 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: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -384.415995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.415995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.762266 (E_RNA) where: Base-Base interactions energy: -261.200 where: short stacking energy: -122.688 Base-Backbone interact. energy: 0.249 local terms energy: -123.811479 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -516.704214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.704214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.922237 (E_RNA) where: Base-Base interactions energy: -349.030 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.336 local terms energy: -167.556804 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -50.288 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: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -502.795186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.795186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.045778 (E_RNA) where: Base-Base interactions energy: -329.183 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.059 local terms energy: -173.803832 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -48.979 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: 413 Temperature: 1.000000 Total energy: -508.881510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.881510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.325900 (E_RNA) where: Base-Base interactions energy: -333.646 where: short stacking energy: -159.861 Base-Backbone interact. energy: 4.613 local terms energy: -180.292741 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -454.722165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.722165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.792457 (E_RNA) where: Base-Base interactions energy: -289.668 where: short stacking energy: -133.669 Base-Backbone interact. energy: -0.816 local terms energy: -164.308621 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -423.473208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.473208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.745704 (E_RNA) where: Base-Base interactions energy: -272.797 where: short stacking energy: -130.688 Base-Backbone interact. energy: 0.111 local terms energy: -151.059216 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -421.975555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.975555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.268139 (E_RNA) where: Base-Base interactions energy: -273.225 where: short stacking energy: -128.788 Base-Backbone interact. energy: -0.051 local terms energy: -148.992137 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -399.336571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.336571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.356955 (E_RNA) where: Base-Base interactions energy: -260.773 where: short stacking energy: -111.081 Base-Backbone interact. energy: -0.051 local terms energy: -138.532771 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -403.272579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.272579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.835134 (E_RNA) where: Base-Base interactions energy: -252.592 where: short stacking energy: -113.797 Base-Backbone interact. energy: -0.360 local terms energy: -150.883379 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -373.083999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.083999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.753260 (E_RNA) where: Base-Base interactions energy: -231.685 where: short stacking energy: -97.324 Base-Backbone interact. energy: 1.917 local terms energy: -143.985102 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -31.379 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: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -376.423114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.423114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.103802 (E_RNA) where: Base-Base interactions energy: -243.925 where: short stacking energy: -105.581 Base-Backbone interact. energy: -0.188 local terms energy: -132.991644 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -536.610267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.610267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.877753 (E_RNA) where: Base-Base interactions energy: -360.481 where: short stacking energy: -170.356 Base-Backbone interact. energy: 2.314 local terms energy: -178.710717 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -53.961 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: 414 Temperature: 0.950000 Total energy: -495.304030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.304030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.433367 (E_RNA) where: Base-Base interactions energy: -323.130 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.135 local terms energy: -172.167715 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -513.112287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.112287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.384834 (E_RNA) where: Base-Base interactions energy: -336.252 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.109 local terms energy: -177.024077 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -54.171 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: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -444.120298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.120298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.427860 (E_RNA) where: Base-Base interactions energy: -289.355 where: short stacking energy: -122.172 Base-Backbone interact. energy: -0.935 local terms energy: -154.138170 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -33.337 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: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -441.178764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.178764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.330886 (E_RNA) where: Base-Base interactions energy: -291.143 where: short stacking energy: -134.346 Base-Backbone interact. energy: -0.098 local terms energy: -150.089662 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -42.264 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: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -433.001364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.001364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.060111 (E_RNA) where: Base-Base interactions energy: -283.668 where: short stacking energy: -135.563 Base-Backbone interact. energy: -0.124 local terms energy: -150.267458 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -38.368 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: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -414.441814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.441814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.022411 (E_RNA) where: Base-Base interactions energy: -271.809 where: short stacking energy: -127.048 Base-Backbone interact. energy: -0.214 local terms energy: -142.999810 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -38.407 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: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -397.988346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.988346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.728352 (E_RNA) where: Base-Base interactions energy: -247.183 where: short stacking energy: -115.891 Base-Backbone interact. energy: 0.408 local terms energy: -151.953619 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -345.446315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.446315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.179658 (E_RNA) where: Base-Base interactions energy: -217.465 where: short stacking energy: -89.436 Base-Backbone interact. energy: 1.273 local terms energy: -133.987103 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -361.414549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.414549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.478308 (E_RNA) where: Base-Base interactions energy: -233.258 where: short stacking energy: -100.850 Base-Backbone interact. energy: -0.159 local terms energy: -128.061088 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -28.586 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: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -527.511409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.511409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.732263 (E_RNA) where: Base-Base interactions energy: -346.369 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.059 local terms energy: -181.303972 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -524.155260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.155260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.478404 (E_RNA) where: Base-Base interactions energy: -349.610 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.467 local terms energy: -174.400698 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -500.351959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.351959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.664001 (E_RNA) where: Base-Base interactions energy: -326.160 where: short stacking energy: -167.179 Base-Backbone interact. energy: 0.065 local terms energy: -174.569204 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -52.119 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: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -464.561005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.561005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.061085 (E_RNA) where: Base-Base interactions energy: -295.752 where: short stacking energy: -147.619 Base-Backbone interact. energy: -0.505 local terms energy: -168.804822 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -46.433 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: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -442.167517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.167517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.451545 (E_RNA) where: Base-Base interactions energy: -279.137 where: short stacking energy: -129.133 Base-Backbone interact. energy: -1.090 local terms energy: -162.224372 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -417.434933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.434933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.862887 (E_RNA) where: Base-Base interactions energy: -275.228 where: short stacking energy: -121.637 Base-Backbone interact. energy: 0.027 local terms energy: -142.662376 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -445.602536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.602536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.680601 (E_RNA) where: Base-Base interactions energy: -289.186 where: short stacking energy: -128.872 Base-Backbone interact. energy: -0.519 local terms energy: -155.976396 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -407.699505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.699505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.077226 (E_RNA) where: Base-Base interactions energy: -272.418 where: short stacking energy: -129.864 Base-Backbone interact. energy: 1.917 local terms energy: -137.576036 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -339.914234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.914234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.125335 (E_RNA) where: Base-Base interactions energy: -219.260 where: short stacking energy: -100.930 Base-Backbone interact. energy: -0.432 local terms energy: -121.432747 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -24.259 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: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -368.944952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.944952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.175015 (E_RNA) where: Base-Base interactions energy: -242.664 where: short stacking energy: -103.885 Base-Backbone interact. energy: 0.631 local terms energy: -127.142768 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -26.084 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: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -521.748740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.748740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.874130 (E_RNA) where: Base-Base interactions energy: -341.476 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.347 local terms energy: -181.051529 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -45.645 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: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -500.784971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.784971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.021434 (E_RNA) where: Base-Base interactions energy: -329.254 where: short stacking energy: -149.607 Base-Backbone interact. energy: 0.027 local terms energy: -171.794426 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -43.523 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: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -488.027252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.027252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.916513 (E_RNA) where: Base-Base interactions energy: -321.406 where: short stacking energy: -148.116 Base-Backbone interact. energy: -1.243 local terms energy: -166.267493 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -48.779 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: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -465.341446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.341446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.615108 (E_RNA) where: Base-Base interactions energy: -307.750 where: short stacking energy: -153.182 Base-Backbone interact. energy: -0.176 local terms energy: -157.688373 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -434.456754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.456754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.596127 (E_RNA) where: Base-Base interactions energy: -295.164 where: short stacking energy: -124.475 Base-Backbone interact. energy: -0.460 local terms energy: -138.971497 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -438.339370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.339370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.754675 (E_RNA) where: Base-Base interactions energy: -278.977 where: short stacking energy: -125.049 Base-Backbone interact. energy: -0.431 local terms energy: -159.347204 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -34.849 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: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -422.815433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.815433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.647732 (E_RNA) where: Base-Base interactions energy: -277.128 where: short stacking energy: -137.093 Base-Backbone interact. energy: 1.989 local terms energy: -148.508015 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -35.906 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: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -377.110442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.110442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.458294 (E_RNA) where: Base-Base interactions energy: -248.826 where: short stacking energy: -105.403 Base-Backbone interact. energy: -0.374 local terms energy: -128.258642 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -27.402 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: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -390.608390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.608390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.970614 (E_RNA) where: Base-Base interactions energy: -260.868 where: short stacking energy: -118.896 Base-Backbone interact. energy: 0.639 local terms energy: -130.742134 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -333.592898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.592898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.020172 (E_RNA) where: Base-Base interactions energy: -205.001 where: short stacking energy: -84.866 Base-Backbone interact. energy: -1.027 local terms energy: -128.992265 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -541.563411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.563411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.132736 (E_RNA) where: Base-Base interactions energy: -366.014 where: short stacking energy: -171.607 Base-Backbone interact. energy: -1.134 local terms energy: -174.984919 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -44.121 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: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -507.772697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.772697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.047912 (E_RNA) where: Base-Base interactions energy: -330.783 where: short stacking energy: -160.632 Base-Backbone interact. energy: 0.302 local terms energy: -177.566624 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -477.352932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.352932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.508054 (E_RNA) where: Base-Base interactions energy: -318.816 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.249 local terms energy: -158.443045 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -471.749651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.749651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.077117 (E_RNA) where: Base-Base interactions energy: -302.223 where: short stacking energy: -161.892 Base-Backbone interact. energy: 0.080 local terms energy: -169.933948 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -436.624008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.624008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.030280 (E_RNA) where: Base-Base interactions energy: -285.697 where: short stacking energy: -126.859 Base-Backbone interact. energy: -0.923 local terms energy: -150.410693 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -420.590233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.590233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.392909 (E_RNA) where: Base-Base interactions energy: -279.767 where: short stacking energy: -128.858 Base-Backbone interact. energy: -0.325 local terms energy: -141.300773 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -423.396706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.396706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.170363 (E_RNA) where: Base-Base interactions energy: -283.298 where: short stacking energy: -123.108 Base-Backbone interact. energy: -0.191 local terms energy: -140.681505 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -400.994032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.994032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.312904 (E_RNA) where: Base-Base interactions energy: -253.367 where: short stacking energy: -113.738 Base-Backbone interact. energy: -0.365 local terms energy: -147.581469 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -382.955778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.955778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.117749 (E_RNA) where: Base-Base interactions energy: -246.080 where: short stacking energy: -101.241 Base-Backbone interact. energy: 0.574 local terms energy: -137.611419 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -366.118698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.118698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.356867 (E_RNA) where: Base-Base interactions energy: -239.886 where: short stacking energy: -104.732 Base-Backbone interact. energy: -0.210 local terms energy: -126.261005 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -26.550 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: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -526.761554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.761554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.593200 (E_RNA) where: Base-Base interactions energy: -347.552 where: short stacking energy: -164.065 Base-Backbone interact. energy: 1.333 local terms energy: -181.373977 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -48.137 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: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -505.712006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.712006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.118314 (E_RNA) where: Base-Base interactions energy: -329.044 where: short stacking energy: -151.148 Base-Backbone interact. energy: -0.220 local terms energy: -176.854042 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -477.216816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.216816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.534793 (E_RNA) where: Base-Base interactions energy: -308.087 where: short stacking energy: -141.629 Base-Backbone interact. energy: -0.127 local terms energy: -169.320281 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -38.391 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: 418 Temperature: 1.050000 Total energy: -467.411413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.411413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.312230 (E_RNA) where: Base-Base interactions energy: -298.051 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.264 local terms energy: -169.997588 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -47.417 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: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -454.161568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.161568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.583821 (E_RNA) where: Base-Base interactions energy: -286.301 where: short stacking energy: -132.732 Base-Backbone interact. energy: -0.381 local terms energy: -167.902353 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -439.243321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.243321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.821374 (E_RNA) where: Base-Base interactions energy: -282.302 where: short stacking energy: -135.528 Base-Backbone interact. energy: 0.956 local terms energy: -158.475403 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -426.176116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.176116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.390289 (E_RNA) where: Base-Base interactions energy: -264.464 where: short stacking energy: -127.019 Base-Backbone interact. energy: -0.180 local terms energy: -161.745574 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -400.766007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.766007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.531157 (E_RNA) where: Base-Base interactions energy: -262.801 where: short stacking energy: -129.632 Base-Backbone interact. energy: 2.723 local terms energy: -141.452343 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -36.226 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: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -362.617993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.617993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.867189 (E_RNA) where: Base-Base interactions energy: -235.983 where: short stacking energy: -104.172 Base-Backbone interact. energy: -0.388 local terms energy: -126.495947 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -29.482 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -362.529506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.529506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.141728 (E_RNA) where: Base-Base interactions energy: -219.405 where: short stacking energy: -93.049 Base-Backbone interact. energy: -0.952 local terms energy: -142.784388 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -24.326 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: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -535.534308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.534308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.665435 (E_RNA) where: Base-Base interactions energy: -349.701 where: short stacking energy: -165.659 Base-Backbone interact. energy: -1.906 local terms energy: -185.058326 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -495.550694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.550694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.723539 (E_RNA) where: Base-Base interactions energy: -320.754 where: short stacking energy: -155.368 Base-Backbone interact. energy: 0.327 local terms energy: -175.295867 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -46.361 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: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -479.677562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.677562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.113806 (E_RNA) where: Base-Base interactions energy: -312.283 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.216 local terms energy: -167.614321 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -49.545 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: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -467.393442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.393442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.784313 (E_RNA) where: Base-Base interactions energy: -307.588 where: short stacking energy: -140.300 Base-Backbone interact. energy: -0.023 local terms energy: -160.173533 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -45.410 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: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -454.883339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.883339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.670639 (E_RNA) where: Base-Base interactions energy: -294.035 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.150 local terms energy: -161.485512 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -44.164 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: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -411.131046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.131046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.326850 (E_RNA) where: Base-Base interactions energy: -267.987 where: short stacking energy: -127.369 Base-Backbone interact. energy: -0.178 local terms energy: -143.162114 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -421.513394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.513394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.318636 (E_RNA) where: Base-Base interactions energy: -271.813 where: short stacking energy: -125.210 Base-Backbone interact. energy: -0.120 local terms energy: -150.385787 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -36.366 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: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -393.002942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.002942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.312681 (E_RNA) where: Base-Base interactions energy: -261.297 where: short stacking energy: -114.782 Base-Backbone interact. energy: -0.494 local terms energy: -131.521580 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -324.859762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.859762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.916607 (E_RNA) where: Base-Base interactions energy: -214.494 where: short stacking energy: -95.275 Base-Backbone interact. energy: -0.118 local terms energy: -111.304231 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -368.555917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.555917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.705616 (E_RNA) where: Base-Base interactions energy: -244.033 where: short stacking energy: -110.560 Base-Backbone interact. energy: -0.169 local terms energy: -124.503320 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -29.008 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: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -512.987681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.987681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.494399 (E_RNA) where: Base-Base interactions energy: -337.333 where: short stacking energy: -154.904 Base-Backbone interact. energy: -0.093 local terms energy: -176.068462 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -46.765 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: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -520.834405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.834405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.151109 (E_RNA) where: Base-Base interactions energy: -340.141 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.397 local terms energy: -180.613118 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -467.067156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.067156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.403117 (E_RNA) where: Base-Base interactions energy: -293.406 where: short stacking energy: -142.576 Base-Backbone interact. energy: 1.150 local terms energy: -175.147264 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -446.556971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.556971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.881032 (E_RNA) where: Base-Base interactions energy: -278.076 where: short stacking energy: -129.930 Base-Backbone interact. energy: -0.100 local terms energy: -168.705591 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -444.401390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.401390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.011195 (E_RNA) where: Base-Base interactions energy: -287.910 where: short stacking energy: -134.793 Base-Backbone interact. energy: -0.045 local terms energy: -157.055895 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -46.896 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: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -428.013181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.013181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.771541 (E_RNA) where: Base-Base interactions energy: -281.417 where: short stacking energy: -130.453 Base-Backbone interact. energy: 0.530 local terms energy: -147.884651 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -31.574 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: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -417.065909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.065909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.621415 (E_RNA) where: Base-Base interactions energy: -282.678 where: short stacking energy: -116.815 Base-Backbone interact. energy: -0.495 local terms energy: -134.448535 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -30.715 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: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -418.212322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.212322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.678972 (E_RNA) where: Base-Base interactions energy: -263.965 where: short stacking energy: -132.160 Base-Backbone interact. energy: -0.264 local terms energy: -154.450476 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -393.827909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.827909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.742437 (E_RNA) where: Base-Base interactions energy: -252.362 where: short stacking energy: -108.243 Base-Backbone interact. energy: -0.163 local terms energy: -142.216686 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -30.982 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: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -353.658134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.658134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.238956 (E_RNA) where: Base-Base interactions energy: -231.143 where: short stacking energy: -100.523 Base-Backbone interact. energy: -0.241 local terms energy: -122.854974 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -25.985 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: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -517.508782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.508782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.824454 (E_RNA) where: Base-Base interactions energy: -337.102 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.913 local terms energy: -179.809021 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -509.852066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.852066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.504728 (E_RNA) where: Base-Base interactions energy: -335.086 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.117 local terms energy: -175.301542 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -42.767 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: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -471.439484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.439484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.456109 (E_RNA) where: Base-Base interactions energy: -308.170 where: short stacking energy: -152.182 Base-Backbone interact. energy: -0.181 local terms energy: -164.104414 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -440.440043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.440043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.585383 (E_RNA) where: Base-Base interactions energy: -283.021 where: short stacking energy: -136.694 Base-Backbone interact. energy: -0.023 local terms energy: -157.541171 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -440.996780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.996780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.315184 (E_RNA) where: Base-Base interactions energy: -288.919 where: short stacking energy: -137.202 Base-Backbone interact. energy: -0.169 local terms energy: -152.227001 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -44.183 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: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -427.732424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.732424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.197077 (E_RNA) where: Base-Base interactions energy: -282.820 where: short stacking energy: -129.867 Base-Backbone interact. energy: 0.082 local terms energy: -145.458410 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -35.517 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: 421 Temperature: 1.200000 Total energy: -398.323933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.323933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.623233 (E_RNA) where: Base-Base interactions energy: -265.540 where: short stacking energy: -113.754 Base-Backbone interact. energy: 0.610 local terms energy: -133.693240 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -396.974629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.974629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.075315 (E_RNA) where: Base-Base interactions energy: -265.226 where: short stacking energy: -120.947 Base-Backbone interact. energy: 1.054 local terms energy: -132.902379 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -32.803 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: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -411.580856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.580856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.093566 (E_RNA) where: Base-Base interactions energy: -273.146 where: short stacking energy: -117.020 Base-Backbone interact. energy: -0.425 local terms energy: -138.522594 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -43.840 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: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -355.302757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.302757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.433433 (E_RNA) where: Base-Base interactions energy: -220.248 where: short stacking energy: -89.288 Base-Backbone interact. energy: -0.505 local terms energy: -134.680260 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -31.922 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: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -528.258993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.258993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.769443 (E_RNA) where: Base-Base interactions energy: -351.865 where: short stacking energy: -159.307 Base-Backbone interact. energy: -0.066 local terms energy: -176.838333 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -49.363 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: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -521.723969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.723969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.588148 (E_RNA) where: Base-Base interactions energy: -346.456 where: short stacking energy: -162.927 Base-Backbone interact. energy: 0.644 local terms energy: -176.776985 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -49.469 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: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -486.860314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.860314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.334293 (E_RNA) where: Base-Base interactions energy: -315.029 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.265 local terms energy: -172.040871 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -55.418 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: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -447.076755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.076755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.839608 (E_RNA) where: Base-Base interactions energy: -288.051 where: short stacking energy: -134.967 Base-Backbone interact. energy: -0.018 local terms energy: -159.770072 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -41.332 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: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -441.535797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.535797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.743790 (E_RNA) where: Base-Base interactions energy: -290.244 where: short stacking energy: -139.646 Base-Backbone interact. energy: -0.145 local terms energy: -151.354274 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -41.176 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: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -426.191907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.191907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.365117 (E_RNA) where: Base-Base interactions energy: -274.314 where: short stacking energy: -120.719 Base-Backbone interact. energy: -0.187 local terms energy: -151.863621 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -419.303141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.303141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.785396 (E_RNA) where: Base-Base interactions energy: -259.368 where: short stacking energy: -116.694 Base-Backbone interact. energy: -0.207 local terms energy: -160.209822 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -404.252721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.252721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.487279 (E_RNA) where: Base-Base interactions energy: -256.169 where: short stacking energy: -122.272 Base-Backbone interact. energy: 0.411 local terms energy: -148.728591 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -385.656505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.656505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.330117 (E_RNA) where: Base-Base interactions energy: -254.195 where: short stacking energy: -107.161 Base-Backbone interact. energy: -0.271 local terms energy: -131.864202 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -32.481 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: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -356.868152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.868152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.473685 (E_RNA) where: Base-Base interactions energy: -234.225 where: short stacking energy: -97.241 Base-Backbone interact. energy: -0.751 local terms energy: -122.497371 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -22.837 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: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -520.643006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.643006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.157628 (E_RNA) where: Base-Base interactions energy: -346.113 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.089 local terms energy: -174.955709 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -49.358 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: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -502.058134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.058134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.231554 (E_RNA) where: Base-Base interactions energy: -336.391 where: short stacking energy: -153.637 Base-Backbone interact. energy: -1.202 local terms energy: -164.638123 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -483.539366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.539366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.553442 (E_RNA) where: Base-Base interactions energy: -329.483 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.236 local terms energy: -153.834410 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -439.075184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.075184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.572863 (E_RNA) where: Base-Base interactions energy: -281.115 where: short stacking energy: -136.662 Base-Backbone interact. energy: -0.265 local terms energy: -158.193256 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -35.349 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: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -433.182550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.182550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.593295 (E_RNA) where: Base-Base interactions energy: -277.694 where: short stacking energy: -127.959 Base-Backbone interact. energy: -0.413 local terms energy: -155.485737 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -419.490646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.490646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.957644 (E_RNA) where: Base-Base interactions energy: -260.749 where: short stacking energy: -120.162 Base-Backbone interact. energy: -0.051 local terms energy: -159.156892 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -390.852582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.852582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.419227 (E_RNA) where: Base-Base interactions energy: -263.409 where: short stacking energy: -114.767 Base-Backbone interact. energy: 0.441 local terms energy: -128.451469 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -27.892 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: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -397.749526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.749526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.143776 (E_RNA) where: Base-Base interactions energy: -256.780 where: short stacking energy: -124.946 Base-Backbone interact. energy: -0.191 local terms energy: -141.172556 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -390.402192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.402192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.764489 (E_RNA) where: Base-Base interactions energy: -253.868 where: short stacking energy: -114.570 Base-Backbone interact. energy: 2.310 local terms energy: -139.206387 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -376.159484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.159484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.952504 (E_RNA) where: Base-Base interactions energy: -258.183 where: short stacking energy: -121.563 Base-Backbone interact. energy: 1.404 local terms energy: -120.173388 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -28.855 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: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -528.804848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.804848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.998361 (E_RNA) where: Base-Base interactions energy: -345.200 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.072 local terms energy: -183.726289 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -515.702241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.702241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.748672 (E_RNA) where: Base-Base interactions energy: -339.806 where: short stacking energy: -165.131 Base-Backbone interact. energy: 0.595 local terms energy: -176.537025 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -466.441302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.441302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.187638 (E_RNA) where: Base-Base interactions energy: -306.049 where: short stacking energy: -148.698 Base-Backbone interact. energy: -0.135 local terms energy: -161.002977 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -457.903138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.903138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.128554 (E_RNA) where: Base-Base interactions energy: -288.358 where: short stacking energy: -143.399 Base-Backbone interact. energy: -0.099 local terms energy: -170.671072 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -44.591 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: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -420.430559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.430559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.729049 (E_RNA) where: Base-Base interactions energy: -281.595 where: short stacking energy: -128.757 Base-Backbone interact. energy: 1.777 local terms energy: -140.911693 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -404.353278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.353278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.809090 (E_RNA) where: Base-Base interactions energy: -264.285 where: short stacking energy: -116.944 Base-Backbone interact. energy: -0.389 local terms energy: -140.134231 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -30.681 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -416.916919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.916919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.399407 (E_RNA) where: Base-Base interactions energy: -271.580 where: short stacking energy: -126.700 Base-Backbone interact. energy: -0.463 local terms energy: -145.356387 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -393.341333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.341333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.064579 (E_RNA) where: Base-Base interactions energy: -249.234 where: short stacking energy: -122.684 Base-Backbone interact. energy: -0.946 local terms energy: -143.884086 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -381.596357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.596357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.645631 (E_RNA) where: Base-Base interactions energy: -265.553 where: short stacking energy: -125.676 Base-Backbone interact. energy: -0.074 local terms energy: -116.018603 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -356.541601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.541601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.117103 (E_RNA) where: Base-Base interactions energy: -235.326 where: short stacking energy: -95.017 Base-Backbone interact. energy: 0.146 local terms energy: -121.937384 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -29.169 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: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -533.026530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.026530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.728650 (E_RNA) where: Base-Base interactions energy: -349.198 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.823 local terms energy: -183.707294 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -53.046 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: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -489.960839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.960839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.123437 (E_RNA) where: Base-Base interactions energy: -330.757 where: short stacking energy: -149.193 Base-Backbone interact. energy: -0.380 local terms energy: -158.986662 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -43.221 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: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -467.475205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.475205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.954096 (E_RNA) where: Base-Base interactions energy: -298.305 where: short stacking energy: -142.832 Base-Backbone interact. energy: -0.098 local terms energy: -169.551695 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -459.720784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.720784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.848728 (E_RNA) where: Base-Base interactions energy: -296.583 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.093 local terms energy: -163.172312 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -438.504769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.504769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.666691 (E_RNA) where: Base-Base interactions energy: -276.623 where: short stacking energy: -128.477 Base-Backbone interact. energy: -0.331 local terms energy: -161.712731 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -438.734942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.734942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.883575 (E_RNA) where: Base-Base interactions energy: -280.715 where: short stacking energy: -124.290 Base-Backbone interact. energy: -1.305 local terms energy: -156.863098 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -39.657 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: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -401.635200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.635200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.735721 (E_RNA) where: Base-Base interactions energy: -264.590 where: short stacking energy: -122.264 Base-Backbone interact. energy: 1.361 local terms energy: -139.506738 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -383.808053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.808053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.599104 (E_RNA) where: Base-Base interactions energy: -245.173 where: short stacking energy: -108.675 Base-Backbone interact. energy: -0.764 local terms energy: -138.662230 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -383.396179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.396179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.843034 (E_RNA) where: Base-Base interactions energy: -258.555 where: short stacking energy: -120.443 Base-Backbone interact. energy: -0.952 local terms energy: -124.335833 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -371.913041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.913041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.343810 (E_RNA) where: Base-Base interactions energy: -243.061 where: short stacking energy: -108.029 Base-Backbone interact. energy: -0.392 local terms energy: -128.890917 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -28.362 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: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -503.004721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.004721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.525596 (E_RNA) where: Base-Base interactions energy: -340.086 where: short stacking energy: -155.916 Base-Backbone interact. energy: -0.547 local terms energy: -162.892695 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -509.466436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.466436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.925505 (E_RNA) where: Base-Base interactions energy: -335.873 where: short stacking energy: -156.264 Base-Backbone interact. energy: 0.141 local terms energy: -174.193599 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -46.199 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: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -478.434636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.434636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.874710 (E_RNA) where: Base-Base interactions energy: -308.780 where: short stacking energy: -145.767 Base-Backbone interact. energy: -0.192 local terms energy: -169.903288 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -440.098532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.098532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.318884 (E_RNA) where: Base-Base interactions energy: -285.091 where: short stacking energy: -145.790 Base-Backbone interact. energy: -0.489 local terms energy: -154.738738 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -44.259 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: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -451.511863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.511863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.447885 (E_RNA) where: Base-Base interactions energy: -290.250 where: short stacking energy: -138.136 Base-Backbone interact. energy: 0.331 local terms energy: -162.529129 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -46.696 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: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -420.585463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.585463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.914987 (E_RNA) where: Base-Base interactions energy: -283.877 where: short stacking energy: -126.142 Base-Backbone interact. energy: 0.406 local terms energy: -137.443846 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -406.291473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.291473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.578820 (E_RNA) where: Base-Base interactions energy: -262.148 where: short stacking energy: -113.315 Base-Backbone interact. energy: -0.445 local terms energy: -143.985785 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -404.323382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.323382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.632040 (E_RNA) where: Base-Base interactions energy: -258.174 where: short stacking energy: -136.400 Base-Backbone interact. energy: 3.511 local terms energy: -150.969394 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -391.949488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.949488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.192542 (E_RNA) where: Base-Base interactions energy: -257.975 where: short stacking energy: -125.617 Base-Backbone interact. energy: -0.385 local terms energy: -133.832421 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -35.483 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: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -368.285639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.285639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.778141 (E_RNA) where: Base-Base interactions energy: -237.047 where: short stacking energy: -102.325 Base-Backbone interact. energy: -0.506 local terms energy: -131.225592 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -28.477 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: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -517.033846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.033846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.618049 (E_RNA) where: Base-Base interactions energy: -338.423 where: short stacking energy: -161.416 Base-Backbone interact. energy: 0.323 local terms energy: -179.518258 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -495.395412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.395412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.739319 (E_RNA) where: Base-Base interactions energy: -318.183 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.105 local terms energy: -178.452044 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -47.341 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: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -497.597592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.597592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.520396 (E_RNA) where: Base-Base interactions energy: -327.041 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.766 local terms energy: -170.712955 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -435.813508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.813508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.992762 (E_RNA) where: Base-Base interactions energy: -283.214 where: short stacking energy: -132.987 Base-Backbone interact. energy: 0.966 local terms energy: -153.744363 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -35.367 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: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -448.388442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.388442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.111938 (E_RNA) where: Base-Base interactions energy: -289.345 where: short stacking energy: -140.675 Base-Backbone interact. energy: -0.794 local terms energy: -158.972319 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -422.992410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.992410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.672386 (E_RNA) where: Base-Base interactions energy: -263.819 where: short stacking energy: -130.667 Base-Backbone interact. energy: -0.346 local terms energy: -159.507715 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -38.144 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: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -413.923506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.923506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.711091 (E_RNA) where: Base-Base interactions energy: -282.084 where: short stacking energy: -139.583 Base-Backbone interact. energy: -0.145 local terms energy: -132.481295 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -31.178 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -372.359785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.359785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.993298 (E_RNA) where: Base-Base interactions energy: -233.955 where: short stacking energy: -96.371 Base-Backbone interact. energy: -1.308 local terms energy: -138.729985 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -28.321 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: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -384.314839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.314839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.113300 (E_RNA) where: Base-Base interactions energy: -256.116 where: short stacking energy: -110.754 Base-Backbone interact. energy: -0.600 local terms energy: -128.397464 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -31.082 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: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -375.106648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.106648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.292743 (E_RNA) where: Base-Base interactions energy: -259.189 where: short stacking energy: -116.617 Base-Backbone interact. energy: 4.426 local terms energy: -120.529966 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -27.926 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: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -508.325249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.325249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.733500 (E_RNA) where: Base-Base interactions energy: -337.611 where: short stacking energy: -154.992 Base-Backbone interact. energy: 0.997 local terms energy: -172.119203 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -45.486 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: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -506.166417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.166417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.306812 (E_RNA) where: Base-Base interactions energy: -335.218 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.031 local terms energy: -171.058012 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -48.684 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: 428 Temperature: 1.000000 Total energy: -514.825800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.825800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.558985 (E_RNA) where: Base-Base interactions energy: -326.971 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.836 local terms energy: -187.752621 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -424.947831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.947831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.136117 (E_RNA) where: Base-Base interactions energy: -272.687 where: short stacking energy: -120.380 Base-Backbone interact. energy: -0.105 local terms energy: -152.344350 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -441.679296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.679296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.935042 (E_RNA) where: Base-Base interactions energy: -289.320 where: short stacking energy: -138.709 Base-Backbone interact. energy: 1.118 local terms energy: -153.732645 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -421.233509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.233509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.667163 (E_RNA) where: Base-Base interactions energy: -266.974 where: short stacking energy: -136.355 Base-Backbone interact. energy: -0.879 local terms energy: -153.813811 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -36.687 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: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -409.118455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.118455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.531006 (E_RNA) where: Base-Base interactions energy: -249.016 where: short stacking energy: -110.460 Base-Backbone interact. energy: -0.605 local terms energy: -159.910193 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -373.924622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.924622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.276614 (E_RNA) where: Base-Base interactions energy: -259.089 where: short stacking energy: -103.281 Base-Backbone interact. energy: -0.325 local terms energy: -114.862218 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -379.396828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.396828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.976373 (E_RNA) where: Base-Base interactions energy: -253.123 where: short stacking energy: -110.614 Base-Backbone interact. energy: -0.201 local terms energy: -126.652253 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -375.342160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.342160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.689103 (E_RNA) where: Base-Base interactions energy: -237.457 where: short stacking energy: -107.581 Base-Backbone interact. energy: -0.678 local terms energy: -137.553938 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -30.877 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: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -520.427862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.427862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.622906 (E_RNA) where: Base-Base interactions energy: -344.671 where: short stacking energy: -158.132 Base-Backbone interact. energy: -1.174 local terms energy: -174.778236 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -45.646 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: 429 Temperature: 0.950000 Total energy: -525.743040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.743040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.233106 (E_RNA) where: Base-Base interactions energy: -344.509 where: short stacking energy: -163.475 Base-Backbone interact. energy: 0.176 local terms energy: -181.900886 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -492.941958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.941958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.494762 (E_RNA) where: Base-Base interactions energy: -322.790 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.162 local terms energy: -170.543235 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -53.931 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -459.687326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.687326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.125807 (E_RNA) where: Base-Base interactions energy: -293.783 where: short stacking energy: -148.298 Base-Backbone interact. energy: -0.049 local terms energy: -166.294041 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -438.361878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.361878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.156696 (E_RNA) where: Base-Base interactions energy: -286.701 where: short stacking energy: -136.629 Base-Backbone interact. energy: -0.710 local terms energy: -151.745010 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -39.303 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: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -424.931060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.931060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.108013 (E_RNA) where: Base-Base interactions energy: -264.945 where: short stacking energy: -122.806 Base-Backbone interact. energy: -0.031 local terms energy: -160.132244 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -397.718433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.718433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.955461 (E_RNA) where: Base-Base interactions energy: -262.538 where: short stacking energy: -110.238 Base-Backbone interact. energy: -0.216 local terms energy: -135.200985 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -24.367 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: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -391.328146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.328146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.805422 (E_RNA) where: Base-Base interactions energy: -249.740 where: short stacking energy: -110.274 Base-Backbone interact. energy: 3.168 local terms energy: -145.233208 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -368.274484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.274484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.690554 (E_RNA) where: Base-Base interactions energy: -240.585 where: short stacking energy: -117.036 Base-Backbone interact. energy: -0.146 local terms energy: -127.959984 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -32.671 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: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -347.560332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.560332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.099074 (E_RNA) where: Base-Base interactions energy: -225.002 where: short stacking energy: -106.984 Base-Backbone interact. energy: -0.266 local terms energy: -122.831846 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -30.365 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: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -511.673704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.673704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.874001 (E_RNA) where: Base-Base interactions energy: -328.132 where: short stacking energy: -149.052 Base-Backbone interact. energy: -0.136 local terms energy: -183.605842 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -45.780 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: 430 Temperature: 0.950000 Total energy: -507.078603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.078603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.291571 (E_RNA) where: Base-Base interactions energy: -346.494 where: short stacking energy: -154.064 Base-Backbone interact. energy: -0.105 local terms energy: -160.692506 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -474.383290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.383290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.740857 (E_RNA) where: Base-Base interactions energy: -305.197 where: short stacking energy: -148.753 Base-Backbone interact. energy: 0.257 local terms energy: -169.801256 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -45.585 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: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -439.757482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.757482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.935783 (E_RNA) where: Base-Base interactions energy: -284.925 where: short stacking energy: -131.040 Base-Backbone interact. energy: -0.168 local terms energy: -154.842920 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -425.040255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.040255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.360531 (E_RNA) where: Base-Base interactions energy: -275.176 where: short stacking energy: -125.429 Base-Backbone interact. energy: -0.172 local terms energy: -150.012630 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -423.964412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.964412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.825706 (E_RNA) where: Base-Base interactions energy: -271.781 where: short stacking energy: -120.603 Base-Backbone interact. energy: -0.341 local terms energy: -152.703359 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -412.672266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.672266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.710301 (E_RNA) where: Base-Base interactions energy: -263.668 where: short stacking energy: -120.150 Base-Backbone interact. energy: -1.019 local terms energy: -148.022621 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -35.207 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: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -406.294161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.294161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.744314 (E_RNA) where: Base-Base interactions energy: -267.699 where: short stacking energy: -127.893 Base-Backbone interact. energy: -0.179 local terms energy: -138.866787 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -40.070 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: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -378.529146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.529146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.719852 (E_RNA) where: Base-Base interactions energy: -245.781 where: short stacking energy: -109.974 Base-Backbone interact. energy: 1.099 local terms energy: -134.038079 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -25.702 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: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -380.983692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.983692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.489269 (E_RNA) where: Base-Base interactions energy: -244.831 where: short stacking energy: -111.680 Base-Backbone interact. energy: -0.863 local terms energy: -135.795296 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -34.405 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: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -515.592362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.592362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.818881 (E_RNA) where: Base-Base interactions energy: -340.545 where: short stacking energy: -152.712 Base-Backbone interact. energy: -0.373 local terms energy: -174.901139 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -520.631274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.631274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.887594 (E_RNA) where: Base-Base interactions energy: -334.924 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.326 local terms energy: -185.638039 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -54.022 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: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -476.993015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.993015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.861146 (E_RNA) where: Base-Base interactions energy: -311.358 where: short stacking energy: -150.143 Base-Backbone interact. energy: 2.198 local terms energy: -168.701272 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -46.886 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: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -462.722074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.722074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.253803 (E_RNA) where: Base-Base interactions energy: -289.468 where: short stacking energy: -143.406 Base-Backbone interact. energy: 0.006 local terms energy: -173.791944 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -427.783530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.783530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.447327 (E_RNA) where: Base-Base interactions energy: -270.592 where: short stacking energy: -135.443 Base-Backbone interact. energy: -0.158 local terms energy: -157.696985 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -39.547 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: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -418.311920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.311920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.853241 (E_RNA) where: Base-Base interactions energy: -258.337 where: short stacking energy: -110.056 Base-Backbone interact. energy: -0.312 local terms energy: -160.203427 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -402.802961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.802961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.010790 (E_RNA) where: Base-Base interactions energy: -265.129 where: short stacking energy: -128.342 Base-Backbone interact. energy: 0.266 local terms energy: -138.147840 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -383.964889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.964889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.653337 (E_RNA) where: Base-Base interactions energy: -245.209 where: short stacking energy: -103.193 Base-Backbone interact. energy: -0.253 local terms energy: -139.191817 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -386.360342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.360342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.054077 (E_RNA) where: Base-Base interactions energy: -248.116 where: short stacking energy: -104.759 Base-Backbone interact. energy: -0.824 local terms energy: -138.114798 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -376.252022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.252022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.762142 (E_RNA) where: Base-Base interactions energy: -257.836 where: short stacking energy: -103.467 Base-Backbone interact. energy: -0.128 local terms energy: -118.798237 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -34.876 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: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -509.208211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.208211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.476072 (E_RNA) where: Base-Base interactions energy: -331.849 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.853 local terms energy: -176.773656 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -44.967 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: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -511.906787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.906787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.402753 (E_RNA) where: Base-Base interactions energy: -337.296 where: short stacking energy: -155.972 Base-Backbone interact. energy: -1.140 local terms energy: -173.965935 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -473.132762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.132762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.212446 (E_RNA) where: Base-Base interactions energy: -313.978 where: short stacking energy: -149.004 Base-Backbone interact. energy: -0.012 local terms energy: -159.221742 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -443.451159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.451159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.702157 (E_RNA) where: Base-Base interactions energy: -285.131 where: short stacking energy: -125.328 Base-Backbone interact. energy: -0.293 local terms energy: -158.277996 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -419.382989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.382989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.489003 (E_RNA) where: Base-Base interactions energy: -271.731 where: short stacking energy: -125.999 Base-Backbone interact. energy: 0.383 local terms energy: -148.140997 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -36.089 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: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -436.395294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.395294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.555163 (E_RNA) where: Base-Base interactions energy: -282.660 where: short stacking energy: -135.938 Base-Backbone interact. energy: -0.110 local terms energy: -153.784426 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -402.221164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.221164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.792623 (E_RNA) where: Base-Base interactions energy: -270.756 where: short stacking energy: -130.765 Base-Backbone interact. energy: 1.526 local terms energy: -133.563013 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -399.322937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.322937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.355608 (E_RNA) where: Base-Base interactions energy: -258.928 where: short stacking energy: -122.506 Base-Backbone interact. energy: -0.376 local terms energy: -140.051821 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -400.812500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.812500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.361803 (E_RNA) where: Base-Base interactions energy: -274.667 where: short stacking energy: -118.307 Base-Backbone interact. energy: -0.791 local terms energy: -125.903729 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -35.193 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: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -366.835276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.835276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.035426 (E_RNA) where: Base-Base interactions energy: -231.752 where: short stacking energy: -90.955 Base-Backbone interact. energy: -0.662 local terms energy: -134.620901 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -29.465 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: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -528.581697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.581697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.732902 (E_RNA) where: Base-Base interactions energy: -344.941 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.049 local terms energy: -183.743755 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -503.904834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.904834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.158036 (E_RNA) where: Base-Base interactions energy: -328.847 where: short stacking energy: -147.104 Base-Backbone interact. energy: -0.548 local terms energy: -174.763189 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -48.733 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: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -496.938264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.938264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.331701 (E_RNA) where: Base-Base interactions energy: -312.456 where: short stacking energy: -152.283 Base-Backbone interact. energy: 0.237 local terms energy: -185.112401 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -50.117 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: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -464.216761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.216761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.402114 (E_RNA) where: Base-Base interactions energy: -308.845 where: short stacking energy: -148.612 Base-Backbone interact. energy: -0.165 local terms energy: -155.391641 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -435.675348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.675348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.230340 (E_RNA) where: Base-Base interactions energy: -289.539 where: short stacking energy: -137.554 Base-Backbone interact. energy: -0.120 local terms energy: -146.570939 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -417.325672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.325672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.520550 (E_RNA) where: Base-Base interactions energy: -276.977 where: short stacking energy: -135.402 Base-Backbone interact. energy: -0.159 local terms energy: -140.384491 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -412.625577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.625577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.479937 (E_RNA) where: Base-Base interactions energy: -277.290 where: short stacking energy: -141.855 Base-Backbone interact. energy: -0.784 local terms energy: -135.405527 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -40.206 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: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -413.930745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.930745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.100938 (E_RNA) where: Base-Base interactions energy: -278.580 where: short stacking energy: -121.397 Base-Backbone interact. energy: -0.658 local terms energy: -134.863603 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -388.166508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.166508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.876678 (E_RNA) where: Base-Base interactions energy: -250.349 where: short stacking energy: -109.809 Base-Backbone interact. energy: -0.133 local terms energy: -138.393981 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -33.020 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: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -386.218462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.218462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.457646 (E_RNA) where: Base-Base interactions energy: -247.003 where: short stacking energy: -112.714 Base-Backbone interact. energy: -0.336 local terms energy: -139.118554 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -32.862 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: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -520.205467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.205467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.542093 (E_RNA) where: Base-Base interactions energy: -341.023 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.161 local terms energy: -179.358135 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -502.150191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.150191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.480079 (E_RNA) where: Base-Base interactions energy: -328.580 where: short stacking energy: -150.987 Base-Backbone interact. energy: -0.096 local terms energy: -173.804444 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -490.317239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.317239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.702724 (E_RNA) where: Base-Base interactions energy: -314.803 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.079 local terms energy: -175.820621 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -46.000 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: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -455.731070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.731070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.959346 (E_RNA) where: Base-Base interactions energy: -297.477 where: short stacking energy: -142.214 Base-Backbone interact. energy: 1.059 local terms energy: -159.541526 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -37.158 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: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -429.630470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.630470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.945258 (E_RNA) where: Base-Base interactions energy: -278.031 where: short stacking energy: -129.334 Base-Backbone interact. energy: 0.217 local terms energy: -152.131858 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -439.806462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.806462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.952493 (E_RNA) where: Base-Base interactions energy: -296.134 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.583 local terms energy: -144.235084 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -45.197 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: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -405.759983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.759983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.011450 (E_RNA) where: Base-Base interactions energy: -267.130 where: short stacking energy: -129.282 Base-Backbone interact. energy: -0.140 local terms energy: -138.742237 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -29.863 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: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -412.429592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.429592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.056165 (E_RNA) where: Base-Base interactions energy: -252.641 where: short stacking energy: -115.085 Base-Backbone interact. energy: -0.404 local terms energy: -160.010915 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -30.909 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: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -388.617774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.617774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.257494 (E_RNA) where: Base-Base interactions energy: -232.865 where: short stacking energy: -107.845 Base-Backbone interact. energy: 0.208 local terms energy: -156.600339 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -34.675 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: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -378.162304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.162304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.339739 (E_RNA) where: Base-Base interactions energy: -247.307 where: short stacking energy: -110.758 Base-Backbone interact. energy: -0.184 local terms energy: -130.848355 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -29.069 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: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -535.299522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.299522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.608457 (E_RNA) where: Base-Base interactions energy: -351.205 where: short stacking energy: -172.391 Base-Backbone interact. energy: -0.179 local terms energy: -184.225104 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -513.469388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.469388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.748409 (E_RNA) where: Base-Base interactions energy: -337.231 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.086 local terms energy: -176.430772 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -482.687151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.687151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.291245 (E_RNA) where: Base-Base interactions energy: -313.722 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.102 local terms energy: -169.467266 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -481.241394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.241394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.661171 (E_RNA) where: Base-Base interactions energy: -327.350 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.586 local terms energy: -153.724872 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -47.325 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: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -440.186672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.186672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.050543 (E_RNA) where: Base-Base interactions energy: -271.142 where: short stacking energy: -131.669 Base-Backbone interact. energy: -0.123 local terms energy: -169.785268 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -43.867 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: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -445.074252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.074252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.175571 (E_RNA) where: Base-Base interactions energy: -283.340 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.026 local terms energy: -161.809589 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -38.531 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: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -420.833593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.833593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.865306 (E_RNA) where: Base-Base interactions energy: -286.566 where: short stacking energy: -136.855 Base-Backbone interact. energy: 0.163 local terms energy: -135.462370 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -401.918571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.918571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.741653 (E_RNA) where: Base-Base interactions energy: -259.381 where: short stacking energy: -116.002 Base-Backbone interact. energy: -0.140 local terms energy: -143.219985 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -387.892842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.892842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.275385 (E_RNA) where: Base-Base interactions energy: -246.769 where: short stacking energy: -111.739 Base-Backbone interact. energy: -0.158 local terms energy: -141.348182 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -378.245897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.245897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.697163 (E_RNA) where: Base-Base interactions energy: -248.684 where: short stacking energy: -111.393 Base-Backbone interact. energy: -0.174 local terms energy: -129.838737 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -36.055 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: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -535.025603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.025603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.786089 (E_RNA) where: Base-Base interactions energy: -363.674 where: short stacking energy: -161.354 Base-Backbone interact. energy: -0.126 local terms energy: -171.985267 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -497.973686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.973686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.468634 (E_RNA) where: Base-Base interactions energy: -329.435 where: short stacking energy: -148.765 Base-Backbone interact. energy: 1.943 local terms energy: -170.976435 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.467 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: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -499.061418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.061418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.458460 (E_RNA) where: Base-Base interactions energy: -331.467 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.504 local terms energy: -167.487812 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -45.674 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: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -472.552973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.552973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.941717 (E_RNA) where: Base-Base interactions energy: -318.675 where: short stacking energy: -161.617 Base-Backbone interact. energy: 1.202 local terms energy: -155.468924 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -49.817 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: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -429.059805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.059805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.368067 (E_RNA) where: Base-Base interactions energy: -293.014 where: short stacking energy: -127.427 Base-Backbone interact. energy: -0.276 local terms energy: -136.077664 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -451.352584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.352584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.543801 (E_RNA) where: Base-Base interactions energy: -287.194 where: short stacking energy: -136.148 Base-Backbone interact. energy: -0.247 local terms energy: -164.103129 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -41.752 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: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -402.890919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.890919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.406658 (E_RNA) where: Base-Base interactions energy: -264.364 where: short stacking energy: -120.864 Base-Backbone interact. energy: -0.482 local terms energy: -138.560658 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -35.156 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: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -401.246660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.246660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.598879 (E_RNA) where: Base-Base interactions energy: -263.077 where: short stacking energy: -120.404 Base-Backbone interact. energy: 0.676 local terms energy: -139.197141 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -373.282669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.282669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.777058 (E_RNA) where: Base-Base interactions energy: -242.903 where: short stacking energy: -121.228 Base-Backbone interact. energy: -0.227 local terms energy: -130.646369 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -37.446 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: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -367.608116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.608116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.921778 (E_RNA) where: Base-Base interactions energy: -238.333 where: short stacking energy: -102.584 Base-Backbone interact. energy: -0.350 local terms energy: -129.239058 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -28.108 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: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -524.453236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.453236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.015112 (E_RNA) where: Base-Base interactions energy: -337.973 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.295 local terms energy: -186.746723 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -54.381 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -509.349022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.349022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.981917 (E_RNA) where: Base-Base interactions energy: -329.615 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.028 local terms energy: -180.338477 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -47.035 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: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -482.214874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.214874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.751821 (E_RNA) where: Base-Base interactions energy: -326.559 where: short stacking energy: -148.001 Base-Backbone interact. energy: 2.143 local terms energy: -158.336343 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -40.441 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: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -471.048882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.048882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.436338 (E_RNA) where: Base-Base interactions energy: -319.769 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.027 local terms energy: -151.640222 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -468.769221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.769221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.654541 (E_RNA) where: Base-Base interactions energy: -306.428 where: short stacking energy: -154.421 Base-Backbone interact. energy: -1.228 local terms energy: -161.998652 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -50.725 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: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -409.010590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.010590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.096139 (E_RNA) where: Base-Base interactions energy: -248.517 where: short stacking energy: -116.730 Base-Backbone interact. energy: 1.563 local terms energy: -163.142235 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -43.442 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: 437 Temperature: 1.200000 Total energy: -401.688212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.688212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.215306 (E_RNA) where: Base-Base interactions energy: -265.190 where: short stacking energy: -112.656 Base-Backbone interact. energy: 0.490 local terms energy: -137.515423 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -31.806 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: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -415.491026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.491026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.174436 (E_RNA) where: Base-Base interactions energy: -266.962 where: short stacking energy: -122.221 Base-Backbone interact. energy: 0.205 local terms energy: -149.417695 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -390.419435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.419435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.885213 (E_RNA) where: Base-Base interactions energy: -261.392 where: short stacking energy: -121.058 Base-Backbone interact. energy: -0.417 local terms energy: -129.076840 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -28.414 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -362.845452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.845452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.880365 (E_RNA) where: Base-Base interactions energy: -237.254 where: short stacking energy: -94.387 Base-Backbone interact. energy: -0.144 local terms energy: -125.482866 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -519.812145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.812145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.843062 (E_RNA) where: Base-Base interactions energy: -349.040 where: short stacking energy: -155.415 Base-Backbone interact. energy: 0.395 local terms energy: -171.197850 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -50.127 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: 438 Temperature: 0.950000 Total energy: -515.210644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.210644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.900288 (E_RNA) where: Base-Base interactions energy: -338.163 where: short stacking energy: -154.727 Base-Backbone interact. energy: 0.102 local terms energy: -177.839533 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -45.527 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: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -497.550554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.550554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.060616 (E_RNA) where: Base-Base interactions energy: -324.654 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.295 local terms energy: -173.111856 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -49.421 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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -488.884517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.884517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.423490 (E_RNA) where: Base-Base interactions energy: -339.629 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.335 local terms energy: -149.459615 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -451.593165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.593165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.107082 (E_RNA) where: Base-Base interactions energy: -291.054 where: short stacking energy: -131.609 Base-Backbone interact. energy: -0.608 local terms energy: -160.445059 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -408.253537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.253537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.695484 (E_RNA) where: Base-Base interactions energy: -255.502 where: short stacking energy: -112.881 Base-Backbone interact. energy: -0.384 local terms energy: -152.809363 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -401.065615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.065615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.010709 (E_RNA) where: Base-Base interactions energy: -273.537 where: short stacking energy: -128.603 Base-Backbone interact. energy: -0.763 local terms energy: -127.709911 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -34.488 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: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -393.299613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.299613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.774837 (E_RNA) where: Base-Base interactions energy: -256.183 where: short stacking energy: -115.167 Base-Backbone interact. energy: -0.194 local terms energy: -137.397648 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -383.208895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.208895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.315971 (E_RNA) where: Base-Base interactions energy: -249.348 where: short stacking energy: -116.006 Base-Backbone interact. energy: -0.029 local terms energy: -133.938948 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -34.574 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: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -354.077664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.077664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.907744 (E_RNA) where: Base-Base interactions energy: -231.346 where: short stacking energy: -108.761 Base-Backbone interact. energy: -0.373 local terms energy: -123.189067 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -22.718 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: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -532.329327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.329327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.575917 (E_RNA) where: Base-Base interactions energy: -359.438 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.036 local terms energy: -173.102014 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -52.763 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: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -510.953078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.953078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.034098 (E_RNA) where: Base-Base interactions energy: -339.823 where: short stacking energy: -149.873 Base-Backbone interact. energy: 0.434 local terms energy: -171.644209 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -48.666 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: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -471.739202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.739202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.118736 (E_RNA) where: Base-Base interactions energy: -298.463 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.705 local terms energy: -172.950908 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -484.268896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.268896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.996552 (E_RNA) where: Base-Base interactions energy: -312.178 where: short stacking energy: -144.378 Base-Backbone interact. energy: -0.220 local terms energy: -172.599175 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -438.083931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.083931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.868608 (E_RNA) where: Base-Base interactions energy: -284.976 where: short stacking energy: -136.773 Base-Backbone interact. energy: -0.243 local terms energy: -153.649602 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -34.929 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: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -419.297850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.297850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.056306 (E_RNA) where: Base-Base interactions energy: -278.338 where: short stacking energy: -132.465 Base-Backbone interact. energy: -0.021 local terms energy: -141.697187 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -36.365 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: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -408.348770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.348770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.736493 (E_RNA) where: Base-Base interactions energy: -266.784 where: short stacking energy: -126.484 Base-Backbone interact. energy: -1.711 local terms energy: -140.241917 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -415.305001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.305001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.671793 (E_RNA) where: Base-Base interactions energy: -259.692 where: short stacking energy: -115.739 Base-Backbone interact. energy: -0.192 local terms energy: -155.787903 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -37.078 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: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -390.861020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.861020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.039880 (E_RNA) where: Base-Base interactions energy: -260.681 where: short stacking energy: -120.011 Base-Backbone interact. energy: 1.235 local terms energy: -131.593958 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -32.256 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: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -353.689804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.689804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.654728 (E_RNA) where: Base-Base interactions energy: -221.944 where: short stacking energy: -93.995 Base-Backbone interact. energy: -0.259 local terms energy: -132.451339 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -517.956598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.956598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.773420 (E_RNA) where: Base-Base interactions energy: -341.091 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.453 local terms energy: -177.228964 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -48.250 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: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -510.935359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.935359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.231349 (E_RNA) where: Base-Base interactions energy: -336.291 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.794 local terms energy: -174.146600 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -494.327267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.327267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.609522 (E_RNA) where: Base-Base interactions energy: -324.624 where: short stacking energy: -153.247 Base-Backbone interact. energy: -0.980 local terms energy: -169.004927 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -459.950432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.950432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.285050 (E_RNA) where: Base-Base interactions energy: -305.487 where: short stacking energy: -145.235 Base-Backbone interact. energy: -0.020 local terms energy: -154.777978 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -46.655 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: 440 Temperature: 1.100000 Total energy: -448.165729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.165729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.260043 (E_RNA) where: Base-Base interactions energy: -296.234 where: short stacking energy: -136.453 Base-Backbone interact. energy: -0.168 local terms energy: -151.858036 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -428.100498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.100498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.782593 (E_RNA) where: Base-Base interactions energy: -279.183 where: short stacking energy: -138.895 Base-Backbone interact. energy: -0.327 local terms energy: -149.272478 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -39.130 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: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -394.226085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.226085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.560667 (E_RNA) where: Base-Base interactions energy: -248.601 where: short stacking energy: -106.438 Base-Backbone interact. energy: -0.433 local terms energy: -145.526363 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -29.024 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -410.371329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.371329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.638356 (E_RNA) where: Base-Base interactions energy: -271.952 where: short stacking energy: -128.673 Base-Backbone interact. energy: -0.276 local terms energy: -138.409428 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -32.572 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: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -364.809436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.809436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.798693 (E_RNA) where: Base-Base interactions energy: -242.109 where: short stacking energy: -108.976 Base-Backbone interact. energy: -0.186 local terms energy: -123.503922 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -377.770743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.770743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.994695 (E_RNA) where: Base-Base interactions energy: -246.429 where: short stacking energy: -110.461 Base-Backbone interact. energy: 2.043 local terms energy: -133.609360 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -30.281 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: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -519.939186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.939186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.121446 (E_RNA) where: Base-Base interactions energy: -343.315 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.986 local terms energy: -175.820328 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -502.975178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.975178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.534408 (E_RNA) where: Base-Base interactions energy: -348.230 where: short stacking energy: -159.903 Base-Backbone interact. energy: 0.337 local terms energy: -155.641295 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -485.795101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.795101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.911081 (E_RNA) where: Base-Base interactions energy: -321.576 where: short stacking energy: -146.205 Base-Backbone interact. energy: -0.188 local terms energy: -164.146928 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -43.113 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: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -487.139843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.139843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.056040 (E_RNA) where: Base-Base interactions energy: -319.492 where: short stacking energy: -157.115 Base-Backbone interact. energy: -0.015 local terms energy: -168.549373 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -51.426 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: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -460.654596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.654596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.986976 (E_RNA) where: Base-Base interactions energy: -304.631 where: short stacking energy: -127.231 Base-Backbone interact. energy: -1.740 local terms energy: -154.615943 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -425.864761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.864761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.017966 (E_RNA) where: Base-Base interactions energy: -272.719 where: short stacking energy: -123.933 Base-Backbone interact. energy: -0.309 local terms energy: -152.989386 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -405.060750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.060750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.132598 (E_RNA) where: Base-Base interactions energy: -255.331 where: short stacking energy: -122.114 Base-Backbone interact. energy: -0.807 local terms energy: -148.994721 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -32.490 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: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -380.553319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.553319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.758600 (E_RNA) where: Base-Base interactions energy: -243.847 where: short stacking energy: -106.921 Base-Backbone interact. energy: -0.150 local terms energy: -137.761310 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -28.606 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: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -403.694255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.694255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.012900 (E_RNA) where: Base-Base interactions energy: -269.002 where: short stacking energy: -116.811 Base-Backbone interact. energy: -0.413 local terms energy: -134.598263 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -26.909 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: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -380.699707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.699707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.285514 (E_RNA) where: Base-Base interactions energy: -245.070 where: short stacking energy: -104.047 Base-Backbone interact. energy: -0.648 local terms energy: -135.567833 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -26.586 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: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -521.264906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.264906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.476405 (E_RNA) where: Base-Base interactions energy: -343.474 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.107 local terms energy: -177.895396 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -502.510956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.510956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.623315 (E_RNA) where: Base-Base interactions energy: -335.622 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.284 local terms energy: -166.717397 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -44.930 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: 442 Temperature: 1.000000 Total energy: -480.043954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.043954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.737111 (E_RNA) where: Base-Base interactions energy: -311.097 where: short stacking energy: -148.267 Base-Backbone interact. energy: -0.071 local terms energy: -169.568326 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -46.548 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: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -487.045197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.045197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.686831 (E_RNA) where: Base-Base interactions energy: -318.616 where: short stacking energy: -149.141 Base-Backbone interact. energy: -0.456 local terms energy: -168.614720 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -42.166 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: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -468.241766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.241766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.614613 (E_RNA) where: Base-Base interactions energy: -316.390 where: short stacking energy: -146.447 Base-Backbone interact. energy: -0.361 local terms energy: -151.863393 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -37.673 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: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -423.705005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.705005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.845022 (E_RNA) where: Base-Base interactions energy: -275.718 where: short stacking energy: -117.459 Base-Backbone interact. energy: 0.009 local terms energy: -148.136782 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -29.374 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: 442 Temperature: 1.200000 Total energy: -411.340126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.340126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.492080 (E_RNA) where: Base-Base interactions energy: -277.422 where: short stacking energy: -135.969 Base-Backbone interact. energy: -0.375 local terms energy: -133.694211 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -396.819330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.819330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.177114 (E_RNA) where: Base-Base interactions energy: -265.943 where: short stacking energy: -116.482 Base-Backbone interact. energy: 1.272 local terms energy: -132.506302 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -392.674899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.674899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.873918 (E_RNA) where: Base-Base interactions energy: -257.282 where: short stacking energy: -110.360 Base-Backbone interact. energy: -0.238 local terms energy: -135.354549 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -348.825015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.825015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.222785 (E_RNA) where: Base-Base interactions energy: -225.246 where: short stacking energy: -97.347 Base-Backbone interact. energy: -0.499 local terms energy: -125.477536 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -521.334386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.334386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.682052 (E_RNA) where: Base-Base interactions energy: -345.076 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.156 local terms energy: -176.450176 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -46.369 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: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -519.024730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.024730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.189303 (E_RNA) where: Base-Base interactions energy: -339.993 where: short stacking energy: -149.597 Base-Backbone interact. energy: 1.755 local terms energy: -180.951508 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -485.716361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.716361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.041647 (E_RNA) where: Base-Base interactions energy: -322.790 where: short stacking energy: -148.679 Base-Backbone interact. energy: -0.063 local terms energy: -163.188066 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -475.746719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.746719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.310154 (E_RNA) where: Base-Base interactions energy: -313.457 where: short stacking energy: -152.749 Base-Backbone interact. energy: -0.715 local terms energy: -162.137489 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -458.739278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.739278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.281606 (E_RNA) where: Base-Base interactions energy: -309.612 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.536 local terms energy: -149.134181 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -35.841 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: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -392.292399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.292399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.541155 (E_RNA) where: Base-Base interactions energy: -253.096 where: short stacking energy: -119.423 Base-Backbone interact. energy: 0.229 local terms energy: -139.673854 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -403.277295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.277295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.537497 (E_RNA) where: Base-Base interactions energy: -255.409 where: short stacking energy: -116.329 Base-Backbone interact. energy: -1.081 local terms energy: -147.047546 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -395.387849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.387849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.715050 (E_RNA) where: Base-Base interactions energy: -260.146 where: short stacking energy: -121.403 Base-Backbone interact. energy: -0.237 local terms energy: -135.332878 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -384.223036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.223036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.160430 (E_RNA) where: Base-Base interactions energy: -239.491 where: short stacking energy: -103.970 Base-Backbone interact. energy: -0.175 local terms energy: -145.494150 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -24.690 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: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -321.391924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.391924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.922841 (E_RNA) where: Base-Base interactions energy: -194.227 where: short stacking energy: -82.887 Base-Backbone interact. energy: -0.058 local terms energy: -128.637664 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -525.836443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.836443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.544004 (E_RNA) where: Base-Base interactions energy: -335.334 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.021 local terms energy: -191.188622 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -54.080 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: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -507.541673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.541673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.813446 (E_RNA) where: Base-Base interactions energy: -336.857 where: short stacking energy: -162.842 Base-Backbone interact. energy: -0.167 local terms energy: -170.788891 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -495.924904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.924904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.279870 (E_RNA) where: Base-Base interactions energy: -318.881 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.060 local terms energy: -177.338463 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -471.897152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.897152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.678874 (E_RNA) where: Base-Base interactions energy: -303.259 where: short stacking energy: -136.197 Base-Backbone interact. energy: 0.232 local terms energy: -169.652031 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -38.318 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: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -458.768774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.768774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.301354 (E_RNA) where: Base-Base interactions energy: -308.801 where: short stacking energy: -129.942 Base-Backbone interact. energy: -0.302 local terms energy: -150.197957 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -32.927 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: 444 Temperature: 1.150000 Total energy: -405.577397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.577397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.120166 (E_RNA) where: Base-Base interactions energy: -253.528 where: short stacking energy: -121.300 Base-Backbone interact. energy: -0.284 local terms energy: -152.308985 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -33.465 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: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -397.919617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.919617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.059057 (E_RNA) where: Base-Base interactions energy: -256.013 where: short stacking energy: -121.245 Base-Backbone interact. energy: -0.212 local terms energy: -141.833499 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -403.081254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.081254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.527261 (E_RNA) where: Base-Base interactions energy: -266.200 where: short stacking energy: -130.386 Base-Backbone interact. energy: -0.086 local terms energy: -137.241724 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -352.124976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.124976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.989305 (E_RNA) where: Base-Base interactions energy: -235.551 where: short stacking energy: -93.028 Base-Backbone interact. energy: -0.422 local terms energy: -117.016475 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -16.359 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: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -369.314170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.314170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.694207 (E_RNA) where: Base-Base interactions energy: -234.162 where: short stacking energy: -108.592 Base-Backbone interact. energy: -0.135 local terms energy: -136.397227 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -527.172458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.172458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.680199 (E_RNA) where: Base-Base interactions energy: -346.360 where: short stacking energy: -179.146 Base-Backbone interact. energy: -0.025 local terms energy: -181.295714 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -55.732 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -493.123533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.123533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.211709 (E_RNA) where: Base-Base interactions energy: -337.894 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.889 local terms energy: -154.428614 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -487.750546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.750546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.029832 (E_RNA) where: Base-Base interactions energy: -326.786 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.291 local terms energy: -160.952394 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -45.007 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: 445 Temperature: 1.050000 Total energy: -463.371677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.371677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.975615 (E_RNA) where: Base-Base interactions energy: -304.448 where: short stacking energy: -139.489 Base-Backbone interact. energy: -0.250 local terms energy: -159.277758 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -458.204794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.204794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.233383 (E_RNA) where: Base-Base interactions energy: -297.290 where: short stacking energy: -131.659 Base-Backbone interact. energy: -0.039 local terms energy: -161.903691 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -41.560 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: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -431.169613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.169613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.423331 (E_RNA) where: Base-Base interactions energy: -284.879 where: short stacking energy: -126.707 Base-Backbone interact. energy: -0.060 local terms energy: -146.483815 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -42.279 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: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -408.275471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.275471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.363531 (E_RNA) where: Base-Base interactions energy: -260.622 where: short stacking energy: -117.270 Base-Backbone interact. energy: -0.729 local terms energy: -147.012776 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -394.185071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.185071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.964907 (E_RNA) where: Base-Base interactions energy: -257.619 where: short stacking energy: -114.352 Base-Backbone interact. energy: -0.100 local terms energy: -137.245301 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -33.472 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: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -325.269281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.269281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.506972 (E_RNA) where: Base-Base interactions energy: -201.479 where: short stacking energy: -77.550 Base-Backbone interact. energy: -0.654 local terms energy: -124.373866 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -358.877068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.877068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.268011 (E_RNA) where: Base-Base interactions energy: -222.533 where: short stacking energy: -92.228 Base-Backbone interact. energy: 1.441 local terms energy: -138.175661 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -24.301 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: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -523.552134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.552134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.905444 (E_RNA) where: Base-Base interactions energy: -339.432 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.013 local terms energy: -184.460887 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -515.284979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.284979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.792774 (E_RNA) where: Base-Base interactions energy: -335.045 where: short stacking energy: -164.294 Base-Backbone interact. energy: -0.475 local terms energy: -180.273482 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -48.731 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: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -508.991959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.991959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.619917 (E_RNA) where: Base-Base interactions energy: -336.467 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.666 local terms energy: -172.486550 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -468.062818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.062818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.281887 (E_RNA) where: Base-Base interactions energy: -300.809 where: short stacking energy: -127.615 Base-Backbone interact. energy: -0.182 local terms energy: -167.290749 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -457.678341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.678341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.614870 (E_RNA) where: Base-Base interactions energy: -299.597 where: short stacking energy: -136.516 Base-Backbone interact. energy: -0.635 local terms energy: -158.382265 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -35.332 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: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -417.944863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.944863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.773289 (E_RNA) where: Base-Base interactions energy: -264.104 where: short stacking energy: -134.235 Base-Backbone interact. energy: -0.134 local terms energy: -154.535437 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -41.305 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: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -408.592912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.592912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.811187 (E_RNA) where: Base-Base interactions energy: -269.040 where: short stacking energy: -119.908 Base-Backbone interact. energy: -0.797 local terms energy: -138.974363 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -383.967011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.967011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.317081 (E_RNA) where: Base-Base interactions energy: -257.374 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.243 local terms energy: -126.700112 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -377.978703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.978703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.152393 (E_RNA) where: Base-Base interactions energy: -242.230 where: short stacking energy: -112.483 Base-Backbone interact. energy: -0.971 local terms energy: -138.951617 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -352.201257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.201257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.607195 (E_RNA) where: Base-Base interactions energy: -216.230 where: short stacking energy: -93.071 Base-Backbone interact. energy: -0.494 local terms energy: -135.883940 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -23.861 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: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -538.471177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.471177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.604597 (E_RNA) where: Base-Base interactions energy: -358.526 where: short stacking energy: -175.269 Base-Backbone interact. energy: -0.039 local terms energy: -180.039051 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -511.144995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.144995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.549556 (E_RNA) where: Base-Base interactions energy: -344.314 where: short stacking energy: -151.641 Base-Backbone interact. energy: 0.524 local terms energy: -167.759766 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -42.596 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: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -492.646181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.646181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.993996 (E_RNA) where: Base-Base interactions energy: -329.181 where: short stacking energy: -158.686 Base-Backbone interact. energy: 0.729 local terms energy: -164.542513 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -45.833 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: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -476.066313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.066313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.892166 (E_RNA) where: Base-Base interactions energy: -314.727 where: short stacking energy: -144.599 Base-Backbone interact. energy: -0.649 local terms energy: -161.515622 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -44.670 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: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -451.660370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.660370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.449748 (E_RNA) where: Base-Base interactions energy: -301.052 where: short stacking energy: -132.849 Base-Backbone interact. energy: -0.240 local terms energy: -151.157674 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -434.068003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.068003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.594517 (E_RNA) where: Base-Base interactions energy: -282.049 where: short stacking energy: -128.887 Base-Backbone interact. energy: 0.972 local terms energy: -153.517111 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -38.858 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: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -410.277952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.277952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.862615 (E_RNA) where: Base-Base interactions energy: -255.208 where: short stacking energy: -120.534 Base-Backbone interact. energy: -0.236 local terms energy: -155.418390 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -416.589178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.589178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.853267 (E_RNA) where: Base-Base interactions energy: -266.646 where: short stacking energy: -132.654 Base-Backbone interact. energy: 0.101 local terms energy: -150.307794 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -383.560835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.560835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.023304 (E_RNA) where: Base-Base interactions energy: -246.225 where: short stacking energy: -109.451 Base-Backbone interact. energy: -0.285 local terms energy: -137.513575 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -349.112550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.112550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.462073 (E_RNA) where: Base-Base interactions energy: -213.386 where: short stacking energy: -89.391 Base-Backbone interact. energy: -0.389 local terms energy: -136.687645 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -511.666823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.666823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.057781 (E_RNA) where: Base-Base interactions energy: -331.841 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.008 local terms energy: -180.207945 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -53.449 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: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -513.001408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.001408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.808848 (E_RNA) where: Base-Base interactions energy: -344.064 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.497 local terms energy: -169.248491 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -45.856 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: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -484.980067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.980067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.736673 (E_RNA) where: Base-Base interactions energy: -327.977 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.199 local terms energy: -157.560526 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -476.079200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.079200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.706037 (E_RNA) where: Base-Base interactions energy: -315.344 where: short stacking energy: -136.012 Base-Backbone interact. energy: -0.971 local terms energy: -160.391071 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -36.101 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: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -456.922664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.922664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.747873 (E_RNA) where: Base-Base interactions energy: -297.171 where: short stacking energy: -122.557 Base-Backbone interact. energy: -0.128 local terms energy: -160.449048 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -437.846011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.846011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.573107 (E_RNA) where: Base-Base interactions energy: -296.769 where: short stacking energy: -120.347 Base-Backbone interact. energy: -0.245 local terms energy: -141.559572 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -33.870 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: 448 Temperature: 1.200000 Total energy: -419.014807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.014807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.115606 (E_RNA) where: Base-Base interactions energy: -280.010 where: short stacking energy: -129.433 Base-Backbone interact. energy: 1.699 local terms energy: -140.804591 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -407.893907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.893907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.587873 (E_RNA) where: Base-Base interactions energy: -261.489 where: short stacking energy: -120.143 Base-Backbone interact. energy: -0.118 local terms energy: -146.980940 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -358.989209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.989209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.887511 (E_RNA) where: Base-Base interactions energy: -223.755 where: short stacking energy: -98.827 Base-Backbone interact. energy: -0.247 local terms energy: -135.885700 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -27.808 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: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -372.476019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.476019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.885326 (E_RNA) where: Base-Base interactions energy: -238.625 where: short stacking energy: -97.792 Base-Backbone interact. energy: -0.590 local terms energy: -133.670485 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -33.142 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: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -510.223934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.223934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.651821 (E_RNA) where: Base-Base interactions energy: -334.218 where: short stacking energy: -162.429 Base-Backbone interact. energy: 0.552 local terms energy: -176.984980 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -526.099498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.099498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.965289 (E_RNA) where: Base-Base interactions energy: -340.156 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.126 local terms energy: -186.683829 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -45.515 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: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -487.107231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.107231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.151420 (E_RNA) where: Base-Base interactions energy: -329.577 where: short stacking energy: -147.653 Base-Backbone interact. energy: -0.605 local terms energy: -156.970039 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -46.395 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: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -475.887452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.887452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.434966 (E_RNA) where: Base-Base interactions energy: -304.634 where: short stacking energy: -134.675 Base-Backbone interact. energy: -0.241 local terms energy: -171.560839 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -455.555196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.555196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.822460 (E_RNA) where: Base-Base interactions energy: -308.905 where: short stacking energy: -134.214 Base-Backbone interact. energy: -0.207 local terms energy: -146.709731 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -38.566 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: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -431.548888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.548888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.793842 (E_RNA) where: Base-Base interactions energy: -277.747 where: short stacking energy: -121.780 Base-Backbone interact. energy: -0.149 local terms energy: -153.898254 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -406.524995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.524995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.086323 (E_RNA) where: Base-Base interactions energy: -253.782 where: short stacking energy: -116.064 Base-Backbone interact. energy: -0.181 local terms energy: -153.122864 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -407.549547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.549547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.540599 (E_RNA) where: Base-Base interactions energy: -264.846 where: short stacking energy: -122.595 Base-Backbone interact. energy: -0.166 local terms energy: -143.528355 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -374.435488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.435488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.731768 (E_RNA) where: Base-Base interactions energy: -240.762 where: short stacking energy: -104.235 Base-Backbone interact. energy: -0.497 local terms energy: -133.472816 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -382.229180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.229180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.924677 (E_RNA) where: Base-Base interactions energy: -254.639 where: short stacking energy: -105.673 Base-Backbone interact. energy: -0.176 local terms energy: -128.109801 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -22.327 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: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -510.668005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.668005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.322521 (E_RNA) where: Base-Base interactions energy: -333.410 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.082 local terms energy: -177.830135 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -50.454 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: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -522.212253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.212253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.378925 (E_RNA) where: Base-Base interactions energy: -342.747 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.635 local terms energy: -178.997203 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -498.513084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.513084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.115243 (E_RNA) where: Base-Base interactions energy: -322.772 where: short stacking energy: -161.466 Base-Backbone interact. energy: -1.263 local terms energy: -175.080315 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -470.499084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.499084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.015267 (E_RNA) where: Base-Base interactions energy: -302.052 where: short stacking energy: -136.157 Base-Backbone interact. energy: -0.363 local terms energy: -168.600371 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -40.129 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: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -434.220827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.220827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.405315 (E_RNA) where: Base-Base interactions energy: -290.750 where: short stacking energy: -140.418 Base-Backbone interact. energy: -0.174 local terms energy: -143.481815 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -422.802439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.802439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.072352 (E_RNA) where: Base-Base interactions energy: -274.084 where: short stacking energy: -125.367 Base-Backbone interact. energy: -0.141 local terms energy: -148.847283 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -396.782719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.782719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.033447 (E_RNA) where: Base-Base interactions energy: -264.635 where: short stacking energy: -120.685 Base-Backbone interact. energy: -0.441 local terms energy: -131.957845 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -31.827 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: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -415.012131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.012131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.280553 (E_RNA) where: Base-Base interactions energy: -262.684 where: short stacking energy: -118.949 Base-Backbone interact. energy: -0.097 local terms energy: -152.498865 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -383.798274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.798274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.121054 (E_RNA) where: Base-Base interactions energy: -246.501 where: short stacking energy: -102.218 Base-Backbone interact. energy: -0.700 local terms energy: -136.920016 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -392.944881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.944881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.583847 (E_RNA) where: Base-Base interactions energy: -263.475 where: short stacking energy: -123.573 Base-Backbone interact. energy: -1.023 local terms energy: -129.086336 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -31.204 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: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -524.544339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.544339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.181134 (E_RNA) where: Base-Base interactions energy: -346.230 where: short stacking energy: -172.800 Base-Backbone interact. energy: 0.111 local terms energy: -179.062022 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -53.290 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: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -509.984395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.984395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.722430 (E_RNA) where: Base-Base interactions energy: -339.648 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.294 local terms energy: -170.780957 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -47.253 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: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -507.784734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.784734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.032402 (E_RNA) where: Base-Base interactions energy: -327.026 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.866 local terms energy: -180.140474 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -50.221 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: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -474.581348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.581348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.732008 (E_RNA) where: Base-Base interactions energy: -315.989 where: short stacking energy: -143.147 Base-Backbone interact. energy: 0.097 local terms energy: -158.839560 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -46.676 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: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -441.014773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.014773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.342893 (E_RNA) where: Base-Base interactions energy: -296.267 where: short stacking energy: -143.406 Base-Backbone interact. energy: -0.282 local terms energy: -144.793620 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -42.239 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: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -422.057426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.057426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.313869 (E_RNA) where: Base-Base interactions energy: -277.142 where: short stacking energy: -134.096 Base-Backbone interact. energy: 0.275 local terms energy: -145.447232 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -37.437 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: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -436.816325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.816325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.913824 (E_RNA) where: Base-Base interactions energy: -282.149 where: short stacking energy: -132.131 Base-Backbone interact. energy: -0.350 local terms energy: -155.414689 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -43.728 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: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -397.286562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.286562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.929409 (E_RNA) where: Base-Base interactions energy: -247.283 where: short stacking energy: -108.867 Base-Backbone interact. energy: -0.858 local terms energy: -149.788372 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -365.166816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.166816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.800900 (E_RNA) where: Base-Base interactions energy: -231.906 where: short stacking energy: -104.720 Base-Backbone interact. energy: -0.887 local terms energy: -133.007312 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -26.077 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: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -377.511152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.511152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.750517 (E_RNA) where: Base-Base interactions energy: -246.363 where: short stacking energy: -111.238 Base-Backbone interact. energy: 0.141 local terms energy: -131.528594 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -20.973 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: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -519.578664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.578664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.138240 (E_RNA) where: Base-Base interactions energy: -354.233 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.165 local terms energy: -165.740623 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -47.693 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: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -512.212471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.212471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.787088 (E_RNA) where: Base-Base interactions energy: -331.627 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.362 local terms energy: -180.798136 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.858 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: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -503.632762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.632762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.068506 (E_RNA) where: Base-Base interactions energy: -331.117 where: short stacking energy: -154.373 Base-Backbone interact. energy: 0.027 local terms energy: -172.978095 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -47.095 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: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -484.196970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.196970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.271879 (E_RNA) where: Base-Base interactions energy: -319.278 where: short stacking energy: -137.480 Base-Backbone interact. energy: 0.237 local terms energy: -165.230206 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -441.296047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.296047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.823216 (E_RNA) where: Base-Base interactions energy: -290.560 where: short stacking energy: -135.692 Base-Backbone interact. energy: -0.304 local terms energy: -150.958617 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -426.993282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.993282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.865934 (E_RNA) where: Base-Base interactions energy: -265.397 where: short stacking energy: -116.007 Base-Backbone interact. energy: -1.126 local terms energy: -161.343161 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -39.541 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: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -408.780706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.780706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.183088 (E_RNA) where: Base-Base interactions energy: -261.491 where: short stacking energy: -115.512 Base-Backbone interact. energy: -0.302 local terms energy: -147.389782 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -35.151 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: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -413.889450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.889450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.132901 (E_RNA) where: Base-Base interactions energy: -262.453 where: short stacking energy: -108.932 Base-Backbone interact. energy: -0.783 local terms energy: -150.897190 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -365.086881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.086881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.228178 (E_RNA) where: Base-Base interactions energy: -228.170 where: short stacking energy: -99.211 Base-Backbone interact. energy: 0.692 local terms energy: -137.750578 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -28.636 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: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -373.019465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.019465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.254058 (E_RNA) where: Base-Base interactions energy: -242.312 where: short stacking energy: -99.665 Base-Backbone interact. energy: -0.061 local terms energy: -130.880959 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -29.447 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: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -535.589033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.589033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.892129 (E_RNA) where: Base-Base interactions energy: -349.244 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.217 local terms energy: -186.430683 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -519.463283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.463283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.725746 (E_RNA) where: Base-Base interactions energy: -331.911 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.047 local terms energy: -187.767330 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -500.187050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.187050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.085440 (E_RNA) where: Base-Base interactions energy: -321.792 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.263 local terms energy: -179.030224 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -52.000 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: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -473.883611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.883611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.384462 (E_RNA) where: Base-Base interactions energy: -313.102 where: short stacking energy: -145.378 Base-Backbone interact. energy: -0.032 local terms energy: -161.250176 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -443.643294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.643294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.005606 (E_RNA) where: Base-Base interactions energy: -284.876 where: short stacking energy: -128.017 Base-Backbone interact. energy: -1.656 local terms energy: -157.473927 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -44.095 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: 453 Temperature: 1.150000 Total energy: -437.589070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.589070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.844529 (E_RNA) where: Base-Base interactions energy: -281.872 where: short stacking energy: -123.706 Base-Backbone interact. energy: -0.204 local terms energy: -155.768471 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -416.480421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.480421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.852376 (E_RNA) where: Base-Base interactions energy: -264.545 where: short stacking energy: -123.942 Base-Backbone interact. energy: -0.099 local terms energy: -152.208560 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -406.493952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.493952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.247854 (E_RNA) where: Base-Base interactions energy: -247.793 where: short stacking energy: -107.400 Base-Backbone interact. energy: -0.256 local terms energy: -159.198826 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -37.503 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: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -387.924411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.924411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.065132 (E_RNA) where: Base-Base interactions energy: -260.015 where: short stacking energy: -122.290 Base-Backbone interact. energy: -0.301 local terms energy: -127.748660 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -33.222 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: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -393.798845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.798845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.206010 (E_RNA) where: Base-Base interactions energy: -243.793 where: short stacking energy: -108.445 Base-Backbone interact. energy: -0.278 local terms energy: -150.135452 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -523.570602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.570602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.861435 (E_RNA) where: Base-Base interactions energy: -349.284 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.072 local terms energy: -174.505733 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -50.583 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: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -504.966658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.966658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.293373 (E_RNA) where: Base-Base interactions energy: -334.119 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.233 local terms energy: -170.941944 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -43.994 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: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -502.750036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.750036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.083690 (E_RNA) where: Base-Base interactions energy: -336.412 where: short stacking energy: -159.277 Base-Backbone interact. energy: 0.318 local terms energy: -166.989330 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -479.324765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.324765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.551443 (E_RNA) where: Base-Base interactions energy: -313.563 where: short stacking energy: -144.843 Base-Backbone interact. energy: -0.161 local terms energy: -165.827926 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -36.815 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: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -448.865948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.865948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.260643 (E_RNA) where: Base-Base interactions energy: -305.137 where: short stacking energy: -143.191 Base-Backbone interact. energy: 1.861 local terms energy: -145.984257 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -407.294592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.294592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.896390 (E_RNA) where: Base-Base interactions energy: -269.144 where: short stacking energy: -119.775 Base-Backbone interact. energy: -0.815 local terms energy: -137.937041 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -403.164016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.164016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.170898 (E_RNA) where: Base-Base interactions energy: -253.415 where: short stacking energy: -103.827 Base-Backbone interact. energy: -0.183 local terms energy: -149.572938 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.007 (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: 454 Temperature: 1.250000 Total energy: -402.015356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.015356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.371733 (E_RNA) where: Base-Base interactions energy: -275.772 where: short stacking energy: -131.978 Base-Backbone interact. energy: -0.137 local terms energy: -126.462785 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -379.570499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.570499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.030743 (E_RNA) where: Base-Base interactions energy: -240.874 where: short stacking energy: -102.001 Base-Backbone interact. energy: -0.228 local terms energy: -138.929059 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -362.201034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.201034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.648056 (E_RNA) where: Base-Base interactions energy: -219.041 where: short stacking energy: -103.492 Base-Backbone interact. energy: -0.503 local terms energy: -143.104024 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -25.682 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: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -535.724527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.724527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.036079 (E_RNA) where: Base-Base interactions energy: -357.771 where: short stacking energy: -160.204 Base-Backbone interact. energy: 1.132 local terms energy: -179.397435 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -51.815 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: 455 Temperature: 0.950000 Total energy: -527.266332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.266332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.655432 (E_RNA) where: Base-Base interactions energy: -344.234 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.215 local terms energy: -183.206212 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -56.117 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -519.539085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.539085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.028614 (E_RNA) where: Base-Base interactions energy: -340.581 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.228 local terms energy: -179.220120 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -47.311 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: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -460.609655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.609655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.839658 (E_RNA) where: Base-Base interactions energy: -290.552 where: short stacking energy: -141.305 Base-Backbone interact. energy: -0.056 local terms energy: -170.231917 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -43.486 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: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -440.601536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.601536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.211402 (E_RNA) where: Base-Base interactions energy: -276.409 where: short stacking energy: -135.512 Base-Backbone interact. energy: -0.369 local terms energy: -164.433296 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -42.841 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: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -414.540290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.540290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.597928 (E_RNA) where: Base-Base interactions energy: -255.913 where: short stacking energy: -106.197 Base-Backbone interact. energy: 0.076 local terms energy: -158.760961 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -36.650 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: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -435.040742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.040742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.712302 (E_RNA) where: Base-Base interactions energy: -283.683 where: short stacking energy: -132.339 Base-Backbone interact. energy: -0.319 local terms energy: -151.709866 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -42.674 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: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -395.315348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.315348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.790259 (E_RNA) where: Base-Base interactions energy: -252.055 where: short stacking energy: -118.756 Base-Backbone interact. energy: -0.385 local terms energy: -143.350199 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -369.205665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.205665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.727534 (E_RNA) where: Base-Base interactions energy: -237.003 where: short stacking energy: -107.980 Base-Backbone interact. energy: -0.835 local terms energy: -131.888875 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -27.519 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: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -356.355243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.355243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.837697 (E_RNA) where: Base-Base interactions energy: -234.883 where: short stacking energy: -94.030 Base-Backbone interact. energy: -0.710 local terms energy: -121.244734 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -26.060 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: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -554.387230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.387230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.720732 (E_RNA) where: Base-Base interactions energy: -374.139 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.446 local terms energy: -180.134992 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -528.022136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.022136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.205563 (E_RNA) where: Base-Base interactions energy: -345.152 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.012 local terms energy: -183.041019 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -501.625701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.625701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.025656 (E_RNA) where: Base-Base interactions energy: -330.771 where: short stacking energy: -154.855 Base-Backbone interact. energy: -0.102 local terms energy: -171.152765 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -47.452 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: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -468.722796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.722796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.916417 (E_RNA) where: Base-Base interactions energy: -312.510 where: short stacking energy: -143.964 Base-Backbone interact. energy: -0.844 local terms energy: -155.562675 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -434.190641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.190641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.572835 (E_RNA) where: Base-Base interactions energy: -273.653 where: short stacking energy: -128.905 Base-Backbone interact. energy: -0.037 local terms energy: -160.883281 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -418.574018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.574018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.646304 (E_RNA) where: Base-Base interactions energy: -260.065 where: short stacking energy: -129.622 Base-Backbone interact. energy: 0.388 local terms energy: -159.969048 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -432.496146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.496146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.340566 (E_RNA) where: Base-Base interactions energy: -283.369 where: short stacking energy: -133.586 Base-Backbone interact. energy: -0.376 local terms energy: -149.595494 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -41.534 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: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -389.265546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.265546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.678143 (E_RNA) where: Base-Base interactions energy: -257.189 where: short stacking energy: -106.814 Base-Backbone interact. energy: -0.857 local terms energy: -131.631698 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -353.923867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.923867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.634269 (E_RNA) where: Base-Base interactions energy: -237.551 where: short stacking energy: -106.531 Base-Backbone interact. energy: 0.596 local terms energy: -117.679343 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -24.823 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: 456 Temperature: 1.350000 Total energy: -380.836527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.836527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.104255 (E_RNA) where: Base-Base interactions energy: -254.311 where: short stacking energy: -104.947 Base-Backbone interact. energy: -0.433 local terms energy: -126.359496 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -26.088 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: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -542.941992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.941992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.966656 (E_RNA) where: Base-Base interactions energy: -365.375 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.342 local terms energy: -178.250055 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -48.507 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: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -511.429901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.429901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.733876 (E_RNA) where: Base-Base interactions energy: -335.710 where: short stacking energy: -158.379 Base-Backbone interact. energy: -0.970 local terms energy: -175.053022 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -502.480123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.480123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.591673 (E_RNA) where: Base-Base interactions energy: -335.553 where: short stacking energy: -148.859 Base-Backbone interact. energy: -0.204 local terms energy: -166.834925 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -455.386495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.386495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.679490 (E_RNA) where: Base-Base interactions energy: -294.054 where: short stacking energy: -128.035 Base-Backbone interact. energy: -0.830 local terms energy: -160.796163 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -436.096468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.096468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.440047 (E_RNA) where: Base-Base interactions energy: -268.302 where: short stacking energy: -125.580 Base-Backbone interact. energy: -0.043 local terms energy: -168.095801 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -34.695 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: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -430.076685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.076685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.383345 (E_RNA) where: Base-Base interactions energy: -282.404 where: short stacking energy: -138.332 Base-Backbone interact. energy: 0.007 local terms energy: -147.986129 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -402.941214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.941214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.278222 (E_RNA) where: Base-Base interactions energy: -252.801 where: short stacking energy: -121.571 Base-Backbone interact. energy: -0.092 local terms energy: -150.384955 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -390.964039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.964039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.507240 (E_RNA) where: Base-Base interactions energy: -251.952 where: short stacking energy: -111.974 Base-Backbone interact. energy: -0.153 local terms energy: -139.401943 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -32.512 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: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -389.651434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.651434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.035929 (E_RNA) where: Base-Base interactions energy: -250.656 where: short stacking energy: -122.637 Base-Backbone interact. energy: -0.091 local terms energy: -139.289268 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -364.386344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.386344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.278657 (E_RNA) where: Base-Base interactions energy: -226.530 where: short stacking energy: -100.615 Base-Backbone interact. energy: -0.471 local terms energy: -139.277300 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 1.892 (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: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -516.678585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.678585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.229577 (E_RNA) where: Base-Base interactions energy: -340.814 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.104 local terms energy: -176.311782 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -42.365 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: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -513.720741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.720741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.601947 (E_RNA) where: Base-Base interactions energy: -337.926 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.303 local terms energy: -176.373757 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.329 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: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -502.974470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.974470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.283257 (E_RNA) where: Base-Base interactions energy: -332.819 where: short stacking energy: -158.631 Base-Backbone interact. energy: 0.307 local terms energy: -170.771466 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -48.482 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: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -435.972968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.972968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.780011 (E_RNA) where: Base-Base interactions energy: -280.420 where: short stacking energy: -129.826 Base-Backbone interact. energy: -0.208 local terms energy: -156.151605 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -39.765 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: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -440.761490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.761490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.021213 (E_RNA) where: Base-Base interactions energy: -281.801 where: short stacking energy: -137.437 Base-Backbone interact. energy: -0.036 local terms energy: -159.183465 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -39.687 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: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -412.189286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.189286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.461853 (E_RNA) where: Base-Base interactions energy: -262.694 where: short stacking energy: -121.804 Base-Backbone interact. energy: -0.497 local terms energy: -149.271002 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -409.188940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.188940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.321315 (E_RNA) where: Base-Base interactions energy: -257.177 where: short stacking energy: -111.777 Base-Backbone interact. energy: 0.649 local terms energy: -152.793097 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -35.569 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: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -385.225173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.225173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.610621 (E_RNA) where: Base-Base interactions energy: -243.778 where: short stacking energy: -110.925 Base-Backbone interact. energy: -0.289 local terms energy: -141.543716 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -384.356701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.356701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.736659 (E_RNA) where: Base-Base interactions energy: -251.771 where: short stacking energy: -108.586 Base-Backbone interact. energy: 0.094 local terms energy: -133.059604 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -385.545864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.545864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.111455 (E_RNA) where: Base-Base interactions energy: -263.757 where: short stacking energy: -113.473 Base-Backbone interact. energy: 0.672 local terms energy: -123.026426 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -28.850 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: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -534.363130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.363130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.581898 (E_RNA) where: Base-Base interactions energy: -349.423 where: short stacking energy: -172.667 Base-Backbone interact. energy: 0.156 local terms energy: -185.314627 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -511.437401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.437401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.362743 (E_RNA) where: Base-Base interactions energy: -332.785 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.643 local terms energy: -178.934559 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -48.000 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: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -506.085754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.085754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.013699 (E_RNA) where: Base-Base interactions energy: -328.266 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.117 local terms energy: -178.631305 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -49.237 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: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -450.723365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.723365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.960509 (E_RNA) where: Base-Base interactions energy: -291.880 where: short stacking energy: -139.938 Base-Backbone interact. energy: -0.167 local terms energy: -158.912887 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -423.855644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.855644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.012169 (E_RNA) where: Base-Base interactions energy: -266.110 where: short stacking energy: -123.532 Base-Backbone interact. energy: -0.147 local terms energy: -157.754627 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -423.210362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.210362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.247480 (E_RNA) where: Base-Base interactions energy: -277.190 where: short stacking energy: -130.898 Base-Backbone interact. energy: -0.156 local terms energy: -145.901664 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -42.170 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: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -372.274139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.274139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.509248 (E_RNA) where: Base-Base interactions energy: -235.499 where: short stacking energy: -102.732 Base-Backbone interact. energy: -0.417 local terms energy: -136.592977 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -24.769 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: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -408.792641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.792641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.699743 (E_RNA) where: Base-Base interactions energy: -255.873 where: short stacking energy: -123.033 Base-Backbone interact. energy: -0.233 local terms energy: -153.593210 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -416.930186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.930186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.010517 (E_RNA) where: Base-Base interactions energy: -265.472 where: short stacking energy: -125.121 Base-Backbone interact. energy: -0.424 local terms energy: -151.114915 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -385.738117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.738117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.492155 (E_RNA) where: Base-Base interactions energy: -255.489 where: short stacking energy: -115.702 Base-Backbone interact. energy: -0.595 local terms energy: -130.407317 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -28.360 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: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -517.494070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.494070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.758239 (E_RNA) where: Base-Base interactions energy: -346.106 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.306 local terms energy: -171.345912 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -44.631 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: 460 Temperature: 0.950000 Total energy: -507.726205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.726205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.340044 (E_RNA) where: Base-Base interactions energy: -333.944 where: short stacking energy: -151.370 Base-Backbone interact. energy: -0.047 local terms energy: -174.348651 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -477.172638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.172638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.629450 (E_RNA) where: Base-Base interactions energy: -324.669 where: short stacking energy: -142.873 Base-Backbone interact. energy: -0.210 local terms energy: -152.750825 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -39.927 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: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -442.238693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.238693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.678555 (E_RNA) where: Base-Base interactions energy: -279.615 where: short stacking energy: -137.227 Base-Backbone interact. energy: -0.118 local terms energy: -162.945448 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -453.234354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.234354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.634490 (E_RNA) where: Base-Base interactions energy: -291.639 where: short stacking energy: -142.157 Base-Backbone interact. energy: -0.162 local terms energy: -161.833760 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -42.462 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: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -417.759376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.759376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.358042 (E_RNA) where: Base-Base interactions energy: -273.387 where: short stacking energy: -124.585 Base-Backbone interact. energy: -0.142 local terms energy: -144.828683 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -415.442140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.442140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.538889 (E_RNA) where: Base-Base interactions energy: -267.769 where: short stacking energy: -121.226 Base-Backbone interact. energy: -0.350 local terms energy: -147.420032 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -28.475 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: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -384.309167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.309167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.005651 (E_RNA) where: Base-Base interactions energy: -251.475 where: short stacking energy: -120.794 Base-Backbone interact. energy: -0.206 local terms energy: -133.324967 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -33.703 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: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -394.859292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.859292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.949424 (E_RNA) where: Base-Base interactions energy: -264.711 where: short stacking energy: -120.040 Base-Backbone interact. energy: -0.062 local terms energy: -130.176989 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -36.138 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: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -389.438357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.438357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.848700 (E_RNA) where: Base-Base interactions energy: -253.617 where: short stacking energy: -119.703 Base-Backbone interact. energy: -0.722 local terms energy: -135.509475 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -38.121 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: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -520.138595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.138595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.861928 (E_RNA) where: Base-Base interactions energy: -334.719 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.141 local terms energy: -186.001974 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -496.034400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.034400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.466851 (E_RNA) where: Base-Base interactions energy: -327.487 where: short stacking energy: -151.027 Base-Backbone interact. energy: -0.566 local terms energy: -168.413695 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -43.303 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: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -485.655353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.655353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.948449 (E_RNA) where: Base-Base interactions energy: -314.280 where: short stacking energy: -138.216 Base-Backbone interact. energy: -0.367 local terms energy: -171.300923 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -448.748716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.748716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.263456 (E_RNA) where: Base-Base interactions energy: -298.049 where: short stacking energy: -140.030 Base-Backbone interact. energy: 0.993 local terms energy: -152.207926 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -41.334 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: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -443.299621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.299621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.453078 (E_RNA) where: Base-Base interactions energy: -284.087 where: short stacking energy: -130.205 Base-Backbone interact. energy: -0.085 local terms energy: -159.281603 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -432.228007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.228007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.675526 (E_RNA) where: Base-Base interactions energy: -286.516 where: short stacking energy: -142.562 Base-Backbone interact. energy: -0.468 local terms energy: -145.692067 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -34.753 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: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -402.776170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.776170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.356832 (E_RNA) where: Base-Base interactions energy: -270.114 where: short stacking energy: -130.244 Base-Backbone interact. energy: -0.194 local terms energy: -133.049041 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -34.626 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: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -385.394580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.394580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.773912 (E_RNA) where: Base-Base interactions energy: -243.261 where: short stacking energy: -106.409 Base-Backbone interact. energy: -0.199 local terms energy: -142.313578 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -29.090 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -396.011559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.011559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.230563 (E_RNA) where: Base-Base interactions energy: -253.806 where: short stacking energy: -117.680 Base-Backbone interact. energy: -0.016 local terms energy: -142.408792 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -32.349 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: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -348.417195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.417195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.959502 (E_RNA) where: Base-Base interactions energy: -228.307 where: short stacking energy: -97.691 Base-Backbone interact. energy: -0.010 local terms energy: -120.642956 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -21.812 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: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -522.007593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.007593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.280918 (E_RNA) where: Base-Base interactions energy: -350.415 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.170 local terms energy: -171.695331 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -48.991 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: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -522.302620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.302620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.570190 (E_RNA) where: Base-Base interactions energy: -343.629 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.148 local terms energy: -178.793779 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -49.354 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: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -494.829622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.829622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.336635 (E_RNA) where: Base-Base interactions energy: -327.889 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.306 local terms energy: -167.141049 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -49.822 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: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -447.300212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.300212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.656934 (E_RNA) where: Base-Base interactions energy: -284.637 where: short stacking energy: -140.272 Base-Backbone interact. energy: -0.119 local terms energy: -162.900528 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -440.908499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.908499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.252177 (E_RNA) where: Base-Base interactions energy: -285.699 where: short stacking energy: -124.630 Base-Backbone interact. energy: 0.372 local terms energy: -155.925420 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -33.428 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: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -437.837331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.837331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.028508 (E_RNA) where: Base-Base interactions energy: -273.273 where: short stacking energy: -121.828 Base-Backbone interact. energy: -0.188 local terms energy: -164.567449 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -44.601 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: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -401.145138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.145138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.307516 (E_RNA) where: Base-Base interactions energy: -264.242 where: short stacking energy: -122.214 Base-Backbone interact. energy: -0.116 local terms energy: -136.949285 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -394.246607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.246607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.697291 (E_RNA) where: Base-Base interactions energy: -248.232 where: short stacking energy: -107.770 Base-Backbone interact. energy: -1.172 local terms energy: -145.293728 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -386.169405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.169405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.325720 (E_RNA) where: Base-Base interactions energy: -244.036 where: short stacking energy: -110.411 Base-Backbone interact. energy: 0.747 local terms energy: -143.036694 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -31.762 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: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -361.520514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.520514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.278483 (E_RNA) where: Base-Base interactions energy: -231.256 where: short stacking energy: -108.330 Base-Backbone interact. energy: 1.090 local terms energy: -132.112746 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -31.447 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: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -508.514833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.514833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.833995 (E_RNA) where: Base-Base interactions energy: -335.589 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.575 local terms energy: -172.669354 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -46.008 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: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -498.821820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.821820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.774386 (E_RNA) where: Base-Base interactions energy: -317.804 where: short stacking energy: -147.994 Base-Backbone interact. energy: 0.812 local terms energy: -182.782029 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -45.431 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: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -478.781084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.781084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.053797 (E_RNA) where: Base-Base interactions energy: -319.946 where: short stacking energy: -140.973 Base-Backbone interact. energy: 1.249 local terms energy: -160.356937 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -41.063 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: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -458.423746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.423746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.471929 (E_RNA) where: Base-Base interactions energy: -312.257 where: short stacking energy: -146.599 Base-Backbone interact. energy: -0.720 local terms energy: -145.494973 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -451.802974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.802974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.871829 (E_RNA) where: Base-Base interactions energy: -288.130 where: short stacking energy: -136.369 Base-Backbone interact. energy: -0.817 local terms energy: -162.924760 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -431.026159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.026159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.193186 (E_RNA) where: Base-Base interactions energy: -286.319 where: short stacking energy: -132.764 Base-Backbone interact. energy: 0.100 local terms energy: -144.974168 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -392.028880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.028880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.396293 (E_RNA) where: Base-Base interactions energy: -263.921 where: short stacking energy: -123.265 Base-Backbone interact. energy: -0.328 local terms energy: -128.147832 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -382.742441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.742441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.936598 (E_RNA) where: Base-Base interactions energy: -244.200 where: short stacking energy: -110.985 Base-Backbone interact. energy: -0.224 local terms energy: -139.512478 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -401.322316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.322316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.479269 (E_RNA) where: Base-Base interactions energy: -257.607 where: short stacking energy: -108.104 Base-Backbone interact. energy: -0.512 local terms energy: -143.360834 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -35.597 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: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -346.901630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.901630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.626827 (E_RNA) where: Base-Base interactions energy: -224.003 where: short stacking energy: -96.419 Base-Backbone interact. energy: -0.603 local terms energy: -123.020195 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -14.939 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -524.035002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.035002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.432678 (E_RNA) where: Base-Base interactions energy: -346.181 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.771 local terms energy: -177.480103 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -46.426 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: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -518.847548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.847548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.234646 (E_RNA) where: Base-Base interactions energy: -346.582 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.084 local terms energy: -172.569181 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -496.730832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.730832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.027420 (E_RNA) where: Base-Base interactions energy: -322.553 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.088 local terms energy: -174.385959 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -450.999621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.999621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.722943 (E_RNA) where: Base-Base interactions energy: -288.885 where: short stacking energy: -144.472 Base-Backbone interact. energy: -0.898 local terms energy: -161.940204 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -443.808532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.808532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.411893 (E_RNA) where: Base-Base interactions energy: -281.886 where: short stacking energy: -136.444 Base-Backbone interact. energy: -0.392 local terms energy: -162.133673 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -418.385395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.385395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.570131 (E_RNA) where: Base-Base interactions energy: -269.523 where: short stacking energy: -128.937 Base-Backbone interact. energy: -0.553 local terms energy: -148.494512 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -399.547459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.547459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.917053 (E_RNA) where: Base-Base interactions energy: -258.680 where: short stacking energy: -119.747 Base-Backbone interact. energy: -0.085 local terms energy: -141.152586 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -31.979 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: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -386.248652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.248652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.061176 (E_RNA) where: Base-Base interactions energy: -269.682 where: short stacking energy: -113.162 Base-Backbone interact. energy: -0.523 local terms energy: -116.855835 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -29.572 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: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -369.244748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.244748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.124385 (E_RNA) where: Base-Base interactions energy: -235.309 where: short stacking energy: -104.884 Base-Backbone interact. energy: -1.323 local terms energy: -133.493193 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -29.607 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -344.113741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.113741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.087081 (E_RNA) where: Base-Base interactions energy: -234.634 where: short stacking energy: -98.987 Base-Backbone interact. energy: -1.146 local terms energy: -109.306705 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -538.073330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.073330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.736691 (E_RNA) where: Base-Base interactions energy: -348.242 where: short stacking energy: -164.569 Base-Backbone interact. energy: 0.219 local terms energy: -190.713743 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -497.495629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.495629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.184859 (E_RNA) where: Base-Base interactions energy: -334.096 where: short stacking energy: -145.033 Base-Backbone interact. energy: 0.138 local terms energy: -164.227009 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -43.239 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: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -464.406643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.406643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.222085 (E_RNA) where: Base-Base interactions energy: -289.679 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.107 local terms energy: -175.435702 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -48.488 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: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -470.708287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.708287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.970733 (E_RNA) where: Base-Base interactions energy: -297.848 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.069 local terms energy: -173.054239 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -476.831349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.831349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.277811 (E_RNA) where: Base-Base interactions energy: -308.321 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.191 local terms energy: -168.766002 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -52.031 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: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -425.499822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.499822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.012720 (E_RNA) where: Base-Base interactions energy: -284.675 where: short stacking energy: -126.616 Base-Backbone interact. energy: -0.330 local terms energy: -141.007708 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -30.762 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: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -412.653574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.653574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.486168 (E_RNA) where: Base-Base interactions energy: -267.414 where: short stacking energy: -125.530 Base-Backbone interact. energy: -0.850 local terms energy: -145.222470 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -37.865 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: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -401.078922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.078922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.433663 (E_RNA) where: Base-Base interactions energy: -249.410 where: short stacking energy: -110.775 Base-Backbone interact. energy: -0.117 local terms energy: -151.907334 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -30.516 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -376.942027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.942027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.124798 (E_RNA) where: Base-Base interactions energy: -247.489 where: short stacking energy: -102.993 Base-Backbone interact. energy: 0.849 local terms energy: -131.484931 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -359.665514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.665514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.951158 (E_RNA) where: Base-Base interactions energy: -220.985 where: short stacking energy: -88.030 Base-Backbone interact. energy: -0.106 local terms energy: -138.859543 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -24.380 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: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -535.660227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.660227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.926986 (E_RNA) where: Base-Base interactions energy: -349.285 where: short stacking energy: -169.329 Base-Backbone interact. energy: 0.110 local terms energy: -186.752538 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -54.624 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: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -507.147561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.147561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.454420 (E_RNA) where: Base-Base interactions energy: -336.733 where: short stacking energy: -150.240 Base-Backbone interact. energy: -0.253 local terms energy: -170.468489 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -43.401 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: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -495.360868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.360868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.758191 (E_RNA) where: Base-Base interactions energy: -328.434 where: short stacking energy: -162.958 Base-Backbone interact. energy: 1.198 local terms energy: -168.522412 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -467.337580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.337580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.885343 (E_RNA) where: Base-Base interactions energy: -291.192 where: short stacking energy: -149.146 Base-Backbone interact. energy: 0.339 local terms energy: -177.031838 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.053 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: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -449.142260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.142260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.548289 (E_RNA) where: Base-Base interactions energy: -306.126 where: short stacking energy: -123.762 Base-Backbone interact. energy: 1.683 local terms energy: -145.105580 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -443.574444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.574444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.306452 (E_RNA) where: Base-Base interactions energy: -276.810 where: short stacking energy: -133.931 Base-Backbone interact. energy: -0.190 local terms energy: -167.306752 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -410.893688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.893688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.045530 (E_RNA) where: Base-Base interactions energy: -256.074 where: short stacking energy: -110.850 Base-Backbone interact. energy: -0.200 local terms energy: -154.771968 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -403.127387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.127387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.283802 (E_RNA) where: Base-Base interactions energy: -253.260 where: short stacking energy: -114.287 Base-Backbone interact. energy: -0.332 local terms energy: -149.691979 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -31.109 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: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -358.696147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.696147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.859183 (E_RNA) where: Base-Base interactions energy: -231.023 where: short stacking energy: -90.033 Base-Backbone interact. energy: -0.686 local terms energy: -127.150228 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -21.491 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: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -368.136781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.136781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.291109 (E_RNA) where: Base-Base interactions energy: -242.873 where: short stacking energy: -103.417 Base-Backbone interact. energy: 1.112 local terms energy: -126.530105 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -26.767 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: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -519.500190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.500190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.181127 (E_RNA) where: Base-Base interactions energy: -348.707 where: short stacking energy: -166.384 Base-Backbone interact. energy: -1.223 local terms energy: -170.251574 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -51.787 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: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -504.389859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.389859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.968159 (E_RNA) where: Base-Base interactions energy: -338.562 where: short stacking energy: -154.285 Base-Backbone interact. energy: 2.634 local terms energy: -169.039990 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -501.953901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.953901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.464831 (E_RNA) where: Base-Base interactions energy: -325.910 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.384 local terms energy: -176.170728 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -42.744 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: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -456.756486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.756486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.257507 (E_RNA) where: Base-Base interactions energy: -297.316 where: short stacking energy: -140.703 Base-Backbone interact. energy: -0.258 local terms energy: -159.682902 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -424.718936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.718936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.036428 (E_RNA) where: Base-Base interactions energy: -281.885 where: short stacking energy: -131.487 Base-Backbone interact. energy: 3.208 local terms energy: -146.359728 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -36.545 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: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -423.304902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.304902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.945350 (E_RNA) where: Base-Base interactions energy: -285.272 where: short stacking energy: -128.713 Base-Backbone interact. energy: -0.554 local terms energy: -138.119202 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -35.565 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: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -400.715476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.715476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.859526 (E_RNA) where: Base-Base interactions energy: -265.885 where: short stacking energy: -122.838 Base-Backbone interact. energy: -0.126 local terms energy: -134.848382 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -399.516649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.516649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.747067 (E_RNA) where: Base-Base interactions energy: -257.669 where: short stacking energy: -111.794 Base-Backbone interact. energy: 0.896 local terms energy: -142.973287 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -376.408081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.408081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.177014 (E_RNA) where: Base-Base interactions energy: -245.243 where: short stacking energy: -115.807 Base-Backbone interact. energy: 1.598 local terms energy: -133.532847 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -360.659185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.659185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.790421 (E_RNA) where: Base-Base interactions energy: -235.329 where: short stacking energy: -97.531 Base-Backbone interact. energy: -1.187 local terms energy: -124.274714 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -20.942 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: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -541.965225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.965225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.709967 (E_RNA) where: Base-Base interactions energy: -358.025 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.745 local terms energy: -183.939756 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -55.197 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: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -527.579291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.579291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.020436 (E_RNA) where: Base-Base interactions energy: -351.183 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.485 local terms energy: -176.351835 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -49.361 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: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -507.785941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.785941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.457508 (E_RNA) where: Base-Base interactions energy: -332.214 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.063 local terms energy: -176.179959 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -48.677 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: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -467.594398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.594398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.677539 (E_RNA) where: Base-Base interactions energy: -294.641 where: short stacking energy: -146.454 Base-Backbone interact. energy: -0.884 local terms energy: -172.153423 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -47.364 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: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -431.196814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.196814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.879757 (E_RNA) where: Base-Base interactions energy: -285.761 where: short stacking energy: -142.553 Base-Backbone interact. energy: 0.202 local terms energy: -146.320611 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -414.863935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.863935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.464537 (E_RNA) where: Base-Base interactions energy: -269.426 where: short stacking energy: -119.348 Base-Backbone interact. energy: -0.596 local terms energy: -145.443086 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -401.702573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.702573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.049938 (E_RNA) where: Base-Base interactions energy: -267.462 where: short stacking energy: -128.717 Base-Backbone interact. energy: -0.173 local terms energy: -134.415207 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -36.327 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: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -392.772135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.772135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.074738 (E_RNA) where: Base-Base interactions energy: -264.481 where: short stacking energy: -122.078 Base-Backbone interact. energy: -0.463 local terms energy: -133.130476 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -396.458098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.458098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.755137 (E_RNA) where: Base-Base interactions energy: -264.684 where: short stacking energy: -116.234 Base-Backbone interact. energy: -0.977 local terms energy: -131.094659 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -32.843 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -361.417538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.417538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.968392 (E_RNA) where: Base-Base interactions energy: -230.419 where: short stacking energy: -104.480 Base-Backbone interact. energy: -0.273 local terms energy: -131.276247 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -540.648077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.648077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.015490 (E_RNA) where: Base-Base interactions energy: -354.123 where: short stacking energy: -172.414 Base-Backbone interact. energy: -0.566 local terms energy: -186.325967 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -529.500772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.500772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.913412 (E_RNA) where: Base-Base interactions energy: -356.067 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.040 local terms energy: -173.806383 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -489.162140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.162140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.931105 (E_RNA) where: Base-Base interactions energy: -328.278 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.093 local terms energy: -161.560121 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -50.147 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: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -471.554604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.554604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.628279 (E_RNA) where: Base-Base interactions energy: -307.843 where: short stacking energy: -136.686 Base-Backbone interact. energy: -0.102 local terms energy: -164.683493 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -41.550 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: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -448.757305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.757305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.085735 (E_RNA) where: Base-Base interactions energy: -296.915 where: short stacking energy: -128.712 Base-Backbone interact. energy: -0.208 local terms energy: -151.962277 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -44.493 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: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -410.429603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.429603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.728250 (E_RNA) where: Base-Base interactions energy: -262.367 where: short stacking energy: -119.552 Base-Backbone interact. energy: -1.121 local terms energy: -147.240576 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -408.410882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.410882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.861964 (E_RNA) where: Base-Base interactions energy: -264.444 where: short stacking energy: -124.888 Base-Backbone interact. energy: -0.146 local terms energy: -144.271639 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -405.035064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.035064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.297920 (E_RNA) where: Base-Base interactions energy: -260.376 where: short stacking energy: -118.631 Base-Backbone interact. energy: 3.982 local terms energy: -148.904004 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -33.996 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: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -372.845662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.845662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.189324 (E_RNA) where: Base-Base interactions energy: -242.543 where: short stacking energy: -111.791 Base-Backbone interact. energy: 0.420 local terms energy: -131.066676 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -379.910880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.910880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.298929 (E_RNA) where: Base-Base interactions energy: -240.195 where: short stacking energy: -102.868 Base-Backbone interact. energy: -0.062 local terms energy: -140.041966 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -27.113 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: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -547.429222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.429222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.680828 (E_RNA) where: Base-Base interactions energy: -367.804 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.184 local terms energy: -179.692263 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -53.052 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: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -527.869680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.869680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.209661 (E_RNA) where: Base-Base interactions energy: -353.411 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.370 local terms energy: -174.428582 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -491.621660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.621660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.807823 (E_RNA) where: Base-Base interactions energy: -324.739 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.131 local terms energy: -166.936953 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -44.582 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: 470 Temperature: 1.050000 Total energy: -478.955076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.955076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.156281 (E_RNA) where: Base-Base interactions energy: -322.754 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.087 local terms energy: -156.315147 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -44.581 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: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -443.340270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.340270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.683169 (E_RNA) where: Base-Base interactions energy: -286.703 where: short stacking energy: -135.210 Base-Backbone interact. energy: -0.161 local terms energy: -156.819502 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -419.103272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.103272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.283404 (E_RNA) where: Base-Base interactions energy: -274.437 where: short stacking energy: -128.402 Base-Backbone interact. energy: -0.398 local terms energy: -144.447986 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -418.378430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.378430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.960162 (E_RNA) where: Base-Base interactions energy: -262.430 where: short stacking energy: -111.912 Base-Backbone interact. energy: -0.268 local terms energy: -156.262022 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -35.187 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: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -403.197569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.197569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.938378 (E_RNA) where: Base-Base interactions energy: -263.083 where: short stacking energy: -122.590 Base-Backbone interact. energy: 2.787 local terms energy: -143.642486 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -384.307391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.307391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.514325 (E_RNA) where: Base-Base interactions energy: -259.791 where: short stacking energy: -111.102 Base-Backbone interact. energy: -0.818 local terms energy: -123.905246 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -386.530476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.530476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.795292 (E_RNA) where: Base-Base interactions energy: -259.466 where: short stacking energy: -127.205 Base-Backbone interact. energy: -0.368 local terms energy: -126.961152 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -39.272 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: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -544.371993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.371993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.171954 (E_RNA) where: Base-Base interactions energy: -350.146 where: short stacking energy: -164.338 Base-Backbone interact. energy: -1.765 local terms energy: -193.260735 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -54.410 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: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -524.390727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.390727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.584253 (E_RNA) where: Base-Base interactions energy: -340.216 where: short stacking energy: -166.700 Base-Backbone interact. energy: -1.113 local terms energy: -183.254472 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -50.167 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: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -480.407059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.407059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.989764 (E_RNA) where: Base-Base interactions energy: -322.463 where: short stacking energy: -148.955 Base-Backbone interact. energy: -0.063 local terms energy: -158.464028 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -485.977228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.977228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.339345 (E_RNA) where: Base-Base interactions energy: -316.831 where: short stacking energy: -153.353 Base-Backbone interact. energy: 1.145 local terms energy: -170.653680 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -47.178 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: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -433.646560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.646560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.395543 (E_RNA) where: Base-Base interactions energy: -279.886 where: short stacking energy: -133.723 Base-Backbone interact. energy: -0.392 local terms energy: -154.117563 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -37.187 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: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -414.503258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.503258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.948335 (E_RNA) where: Base-Base interactions energy: -267.270 where: short stacking energy: -125.448 Base-Backbone interact. energy: -0.297 local terms energy: -147.381545 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -37.289 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: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -414.587896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.587896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.048778 (E_RNA) where: Base-Base interactions energy: -266.597 where: short stacking energy: -127.974 Base-Backbone interact. energy: -0.951 local terms energy: -147.500619 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -400.093377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.093377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.395244 (E_RNA) where: Base-Base interactions energy: -254.818 where: short stacking energy: -111.458 Base-Backbone interact. energy: -0.149 local terms energy: -145.427929 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -385.538245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.538245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.832440 (E_RNA) where: Base-Base interactions energy: -256.711 where: short stacking energy: -116.997 Base-Backbone interact. energy: 1.267 local terms energy: -130.387979 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -32.868 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: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -349.264018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.264018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.580790 (E_RNA) where: Base-Base interactions energy: -222.288 where: short stacking energy: -99.651 Base-Backbone interact. energy: -0.383 local terms energy: -126.909283 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -537.577919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.577919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.352509 (E_RNA) where: Base-Base interactions energy: -370.254 where: short stacking energy: -176.969 Base-Backbone interact. energy: -0.765 local terms energy: -167.333842 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -534.184825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.184825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.381303 (E_RNA) where: Base-Base interactions energy: -358.842 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.337 local terms energy: -175.203043 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -52.933 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -472.177787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.177787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.588985 (E_RNA) where: Base-Base interactions energy: -304.004 where: short stacking energy: -150.176 Base-Backbone interact. energy: -0.286 local terms energy: -168.298844 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -483.288313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.288313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.810983 (E_RNA) where: Base-Base interactions energy: -319.669 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.008 local terms energy: -164.133795 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -43.858 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: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -437.037035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.037035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.060374 (E_RNA) where: Base-Base interactions energy: -279.451 where: short stacking energy: -133.882 Base-Backbone interact. energy: 1.130 local terms energy: -158.739829 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -447.046244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.046244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.196698 (E_RNA) where: Base-Base interactions energy: -285.588 where: short stacking energy: -127.312 Base-Backbone interact. energy: 0.723 local terms energy: -162.332220 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -407.746797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.746797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.210151 (E_RNA) where: Base-Base interactions energy: -251.924 where: short stacking energy: -118.797 Base-Backbone interact. energy: -0.295 local terms energy: -155.991467 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -405.110076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.110076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.432507 (E_RNA) where: Base-Base interactions energy: -256.376 where: short stacking energy: -125.737 Base-Backbone interact. energy: 0.676 local terms energy: -149.732207 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -31.931 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: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -385.277910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.277910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.646304 (E_RNA) where: Base-Base interactions energy: -240.649 where: short stacking energy: -109.419 Base-Backbone interact. energy: -0.228 local terms energy: -144.769259 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -32.661 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: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -355.632022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.632022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.508321 (E_RNA) where: Base-Base interactions energy: -224.363 where: short stacking energy: -90.467 Base-Backbone interact. energy: -0.159 local terms energy: -131.986525 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -536.982185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.982185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.637126 (E_RNA) where: Base-Base interactions energy: -375.642 where: short stacking energy: -167.877 Base-Backbone interact. energy: -1.132 local terms energy: -160.863182 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -49.682 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: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -492.063116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.063116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.299996 (E_RNA) where: Base-Base interactions energy: -315.311 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.686 local terms energy: -176.303302 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -47.067 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: 473 Temperature: 1.000000 Total energy: -506.052067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.052067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.561285 (E_RNA) where: Base-Base interactions energy: -341.089 where: short stacking energy: -159.263 Base-Backbone interact. energy: 0.444 local terms energy: -165.915950 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -470.293805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.293805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.605812 (E_RNA) where: Base-Base interactions energy: -307.752 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.626 local terms energy: -162.227285 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -442.979545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.979545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.488699 (E_RNA) where: Base-Base interactions energy: -297.612 where: short stacking energy: -135.479 Base-Backbone interact. energy: -0.042 local terms energy: -145.834601 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -415.375087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.375087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.493554 (E_RNA) where: Base-Base interactions energy: -268.896 where: short stacking energy: -125.637 Base-Backbone interact. energy: -0.205 local terms energy: -146.393083 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -416.021323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.021323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.331206 (E_RNA) where: Base-Base interactions energy: -279.901 where: short stacking energy: -118.180 Base-Backbone interact. energy: -0.274 local terms energy: -136.157093 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -375.406153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.406153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.899025 (E_RNA) where: Base-Base interactions energy: -256.550 where: short stacking energy: -108.709 Base-Backbone interact. energy: -0.485 local terms energy: -118.863484 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -389.795879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.795879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.244000 (E_RNA) where: Base-Base interactions energy: -257.637 where: short stacking energy: -117.715 Base-Backbone interact. energy: -1.348 local terms energy: -131.258978 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -31.804 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: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -372.119585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.119585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.519154 (E_RNA) where: Base-Base interactions energy: -238.041 where: short stacking energy: -100.933 Base-Backbone interact. energy: -0.391 local terms energy: -134.086471 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -27.648 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: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -543.345201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.345201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.558884 (E_RNA) where: Base-Base interactions energy: -360.078 where: short stacking energy: -173.525 Base-Backbone interact. energy: 1.645 local terms energy: -185.126506 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -487.184590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.184590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.298808 (E_RNA) where: Base-Base interactions energy: -313.660 where: short stacking energy: -144.067 Base-Backbone interact. energy: -0.227 local terms energy: -173.411777 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -42.492 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: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -506.728258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.728258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.361810 (E_RNA) where: Base-Base interactions energy: -321.601 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.310 local terms energy: -185.450696 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -49.249 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: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -459.292077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.292077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.753592 (E_RNA) where: Base-Base interactions energy: -296.462 where: short stacking energy: -136.676 Base-Backbone interact. energy: 0.677 local terms energy: -163.969420 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -466.642360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.642360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.389700 (E_RNA) where: Base-Base interactions energy: -315.032 where: short stacking energy: -152.432 Base-Backbone interact. energy: -0.900 local terms energy: -151.457918 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -428.448717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.448717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.692453 (E_RNA) where: Base-Base interactions energy: -272.472 where: short stacking energy: -134.598 Base-Backbone interact. energy: -0.221 local terms energy: -155.999120 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -412.602041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.602041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.126723 (E_RNA) where: Base-Base interactions energy: -278.352 where: short stacking energy: -128.430 Base-Backbone interact. energy: 0.681 local terms energy: -135.455082 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -397.378029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.378029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.476392 (E_RNA) where: Base-Base interactions energy: -263.569 where: short stacking energy: -114.987 Base-Backbone interact. energy: -0.089 local terms energy: -133.818541 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -30.211 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: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -382.621086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.621086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.098726 (E_RNA) where: Base-Base interactions energy: -256.189 where: short stacking energy: -125.033 Base-Backbone interact. energy: -0.849 local terms energy: -126.060075 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -376.410935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.410935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.977680 (E_RNA) where: Base-Base interactions energy: -248.967 where: short stacking energy: -109.005 Base-Backbone interact. energy: -0.039 local terms energy: -127.971674 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -548.275306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.275306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.450926 (E_RNA) where: Base-Base interactions energy: -368.227 where: short stacking energy: -178.974 Base-Backbone interact. energy: -0.765 local terms energy: -179.458634 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -54.335 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: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -524.201777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.201777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.711567 (E_RNA) where: Base-Base interactions energy: -352.711 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.060 local terms energy: -171.940926 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -49.381 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: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -453.944900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.944900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.979148 (E_RNA) where: Base-Base interactions energy: -289.729 where: short stacking energy: -138.251 Base-Backbone interact. energy: -0.101 local terms energy: -164.148218 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -475.923348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.923348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.400025 (E_RNA) where: Base-Base interactions energy: -312.394 where: short stacking energy: -139.358 Base-Backbone interact. energy: -0.668 local terms energy: -163.338725 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -37.823 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: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -433.523758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.523758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.964058 (E_RNA) where: Base-Base interactions energy: -269.609 where: short stacking energy: -131.728 Base-Backbone interact. energy: 1.337 local terms energy: -165.692003 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -411.568986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.568986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.144088 (E_RNA) where: Base-Base interactions energy: -272.931 where: short stacking energy: -129.963 Base-Backbone interact. energy: -0.003 local terms energy: -139.210158 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -41.885 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: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -423.602343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.602343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.299008 (E_RNA) where: Base-Base interactions energy: -263.680 where: short stacking energy: -121.486 Base-Backbone interact. energy: -0.902 local terms energy: -159.716465 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -410.805768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.805768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.385341 (E_RNA) where: Base-Base interactions energy: -265.543 where: short stacking energy: -112.137 Base-Backbone interact. energy: 2.709 local terms energy: -148.550522 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -32.471 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: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -378.710426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.710426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.000392 (E_RNA) where: Base-Base interactions energy: -238.460 where: short stacking energy: -98.149 Base-Backbone interact. energy: -0.246 local terms energy: -140.295068 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -389.393836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.393836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.637329 (E_RNA) where: Base-Base interactions energy: -256.316 where: short stacking energy: -114.779 Base-Backbone interact. energy: -0.407 local terms energy: -132.913920 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -541.652813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.652813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.254500 (E_RNA) where: Base-Base interactions energy: -369.581 where: short stacking energy: -174.880 Base-Backbone interact. energy: 0.151 local terms energy: -172.824695 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -52.753 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: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -524.789407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.789407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.361286 (E_RNA) where: Base-Base interactions energy: -343.673 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.830 local terms energy: -180.858488 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -52.459 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: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -471.651370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.651370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.216221 (E_RNA) where: Base-Base interactions energy: -315.697 where: short stacking energy: -141.023 Base-Backbone interact. energy: -0.433 local terms energy: -156.086212 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -452.838655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.838655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.143252 (E_RNA) where: Base-Base interactions energy: -286.240 where: short stacking energy: -145.751 Base-Backbone interact. energy: 1.709 local terms energy: -168.612590 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -43.922 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: 476 Temperature: 1.100000 Total energy: -429.391067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.391067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.915301 (E_RNA) where: Base-Base interactions energy: -275.283 where: short stacking energy: -130.698 Base-Backbone interact. energy: -0.146 local terms energy: -154.486658 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -35.936 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: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -440.699925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.699925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.182734 (E_RNA) where: Base-Base interactions energy: -285.539 where: short stacking energy: -129.344 Base-Backbone interact. energy: -0.138 local terms energy: -155.505974 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -405.044991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.044991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.737664 (E_RNA) where: Base-Base interactions energy: -268.186 where: short stacking energy: -129.088 Base-Backbone interact. energy: -0.240 local terms energy: -137.311938 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -389.528375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.528375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.110895 (E_RNA) where: Base-Base interactions energy: -260.579 where: short stacking energy: -117.979 Base-Backbone interact. energy: 0.197 local terms energy: -129.729481 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -392.849672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.849672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.197917 (E_RNA) where: Base-Base interactions energy: -258.543 where: short stacking energy: -123.223 Base-Backbone interact. energy: 0.187 local terms energy: -134.842092 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -369.814092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.814092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.540390 (E_RNA) where: Base-Base interactions energy: -232.019 where: short stacking energy: -95.743 Base-Backbone interact. energy: -0.114 local terms energy: -138.408140 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -545.071740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.071740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.700176 (E_RNA) where: Base-Base interactions energy: -360.940 where: short stacking energy: -163.126 Base-Backbone interact. energy: 0.360 local terms energy: -185.120408 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -55.315 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -514.899603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.899603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.961492 (E_RNA) where: Base-Base interactions energy: -332.872 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.585 local terms energy: -181.504838 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -50.958 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: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -470.530673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.530673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.706282 (E_RNA) where: Base-Base interactions energy: -317.246 where: short stacking energy: -144.665 Base-Backbone interact. energy: 2.430 local terms energy: -155.889492 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -37.256 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: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -449.656792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.656792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.331691 (E_RNA) where: Base-Base interactions energy: -289.284 where: short stacking energy: -144.332 Base-Backbone interact. energy: -0.098 local terms energy: -160.949476 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -42.691 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: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -432.770658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.770658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.283880 (E_RNA) where: Base-Base interactions energy: -277.851 where: short stacking energy: -126.363 Base-Backbone interact. energy: 0.006 local terms energy: -155.438753 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -40.103 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: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -425.337773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.337773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.480912 (E_RNA) where: Base-Base interactions energy: -277.437 where: short stacking energy: -125.220 Base-Backbone interact. energy: 0.548 local terms energy: -148.591381 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -34.110 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: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -406.442200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.442200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.953826 (E_RNA) where: Base-Base interactions energy: -272.867 where: short stacking energy: -127.109 Base-Backbone interact. energy: -0.406 local terms energy: -133.681136 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -406.678935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.678935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.006462 (E_RNA) where: Base-Base interactions energy: -259.298 where: short stacking energy: -108.724 Base-Backbone interact. energy: 0.538 local terms energy: -148.246109 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -399.266569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.266569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.572658 (E_RNA) where: Base-Base interactions energy: -258.883 where: short stacking energy: -109.665 Base-Backbone interact. energy: 0.337 local terms energy: -141.026903 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -36.406 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: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -386.708614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.708614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.187184 (E_RNA) where: Base-Base interactions energy: -233.227 where: short stacking energy: -95.660 Base-Backbone interact. energy: -0.179 local terms energy: -153.780825 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -39.370 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: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -547.324937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.324937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.332854 (E_RNA) where: Base-Base interactions energy: -363.812 where: short stacking energy: -171.155 Base-Backbone interact. energy: 0.922 local terms energy: -184.442525 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -54.006 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -522.214666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.214666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.917341 (E_RNA) where: Base-Base interactions energy: -343.651 where: short stacking energy: -173.239 Base-Backbone interact. energy: -1.192 local terms energy: -178.074145 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -52.881 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: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -476.010933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.010933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.436616 (E_RNA) where: Base-Base interactions energy: -306.327 where: short stacking energy: -137.075 Base-Backbone interact. energy: -0.770 local terms energy: -169.339992 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -42.012 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: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -462.297099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.297099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.538164 (E_RNA) where: Base-Base interactions energy: -299.808 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.008 local terms energy: -162.722640 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -435.864425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.864425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.403712 (E_RNA) where: Base-Base interactions energy: -284.425 where: short stacking energy: -123.113 Base-Backbone interact. energy: 0.811 local terms energy: -152.789301 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -434.833650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.833650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.099112 (E_RNA) where: Base-Base interactions energy: -286.061 where: short stacking energy: -129.896 Base-Backbone interact. energy: -0.314 local terms energy: -148.724012 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -416.621761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.621761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.952421 (E_RNA) where: Base-Base interactions energy: -269.960 where: short stacking energy: -124.065 Base-Backbone interact. energy: -0.157 local terms energy: -146.835032 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -409.137328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.137328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.743117 (E_RNA) where: Base-Base interactions energy: -254.343 where: short stacking energy: -112.001 Base-Backbone interact. energy: -0.114 local terms energy: -155.286398 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -391.960160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.960160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.463764 (E_RNA) where: Base-Base interactions energy: -256.697 where: short stacking energy: -112.593 Base-Backbone interact. energy: 0.247 local terms energy: -136.014215 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -34.794 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -367.929266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.929266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.104154 (E_RNA) where: Base-Base interactions energy: -247.392 where: short stacking energy: -107.795 Base-Backbone interact. energy: 2.246 local terms energy: -122.957991 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -28.136 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: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -539.127753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.127753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.214982 (E_RNA) where: Base-Base interactions energy: -352.500 where: short stacking energy: -151.371 Base-Backbone interact. energy: -1.210 local terms energy: -185.505232 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -47.731 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: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -523.728326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.728326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.884349 (E_RNA) where: Base-Base interactions energy: -337.826 where: short stacking energy: -157.780 Base-Backbone interact. energy: -1.108 local terms energy: -184.950056 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -46.984 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: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -469.022500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.022500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.122967 (E_RNA) where: Base-Base interactions energy: -312.519 where: short stacking energy: -141.708 Base-Backbone interact. energy: 0.256 local terms energy: -156.860289 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -439.633712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.633712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.065022 (E_RNA) where: Base-Base interactions energy: -282.830 where: short stacking energy: -134.561 Base-Backbone interact. energy: -0.359 local terms energy: -156.876003 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -38.556 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: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -445.806548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.806548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.239720 (E_RNA) where: Base-Base interactions energy: -282.008 where: short stacking energy: -131.260 Base-Backbone interact. energy: 2.389 local terms energy: -166.620818 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -40.077 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: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -430.757784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.757784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.723088 (E_RNA) where: Base-Base interactions energy: -274.099 where: short stacking energy: -122.910 Base-Backbone interact. energy: -0.916 local terms energy: -156.708203 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -38.015 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: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -410.005915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.005915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.204485 (E_RNA) where: Base-Base interactions energy: -267.714 where: short stacking energy: -123.860 Base-Backbone interact. energy: 0.075 local terms energy: -142.565485 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -401.366966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.366966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.978054 (E_RNA) where: Base-Base interactions energy: -258.340 where: short stacking energy: -123.512 Base-Backbone interact. energy: 0.464 local terms energy: -144.101997 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -386.410312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.410312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.935747 (E_RNA) where: Base-Base interactions energy: -240.914 where: short stacking energy: -102.270 Base-Backbone interact. energy: -0.316 local terms energy: -145.705466 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -27.504 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: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -373.394335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.394335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.867421 (E_RNA) where: Base-Base interactions energy: -253.531 where: short stacking energy: -105.839 Base-Backbone interact. energy: -0.342 local terms energy: -119.995171 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -29.728 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: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -544.987777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.987777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.294289 (E_RNA) where: Base-Base interactions energy: -366.478 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.247 local terms energy: -178.569285 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -51.263 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: 480 Temperature: 0.950000 Total energy: -502.005244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.005244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.280978 (E_RNA) where: Base-Base interactions energy: -330.031 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.609 local terms energy: -171.641189 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -44.533 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: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -493.791433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.791433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.153461 (E_RNA) where: Base-Base interactions energy: -329.438 where: short stacking energy: -149.648 Base-Backbone interact. energy: 0.163 local terms energy: -164.878500 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -450.295859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.295859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.757478 (E_RNA) where: Base-Base interactions energy: -286.558 where: short stacking energy: -139.265 Base-Backbone interact. energy: -0.074 local terms energy: -164.124988 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -428.417950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.417950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.466736 (E_RNA) where: Base-Base interactions energy: -265.959 where: short stacking energy: -127.932 Base-Backbone interact. energy: 0.018 local terms energy: -162.525769 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -413.457467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.457467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.517415 (E_RNA) where: Base-Base interactions energy: -266.743 where: short stacking energy: -121.891 Base-Backbone interact. energy: -0.756 local terms energy: -146.018066 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -419.287777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.287777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.390311 (E_RNA) where: Base-Base interactions energy: -272.373 where: short stacking energy: -114.929 Base-Backbone interact. energy: -0.426 local terms energy: -146.591720 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -38.827 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: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -396.695376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.695376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.985143 (E_RNA) where: Base-Base interactions energy: -264.956 where: short stacking energy: -117.782 Base-Backbone interact. energy: -0.194 local terms energy: -132.834328 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -397.140515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.140515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.867633 (E_RNA) where: Base-Base interactions energy: -263.009 where: short stacking energy: -132.673 Base-Backbone interact. energy: -0.017 local terms energy: -134.841593 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -34.462 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: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -366.779068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.779068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.092850 (E_RNA) where: Base-Base interactions energy: -246.569 where: short stacking energy: -107.129 Base-Backbone interact. energy: 1.090 local terms energy: -124.614684 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -540.984388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.984388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.693067 (E_RNA) where: Base-Base interactions energy: -365.602 where: short stacking energy: -165.901 Base-Backbone interact. energy: 0.920 local terms energy: -177.010911 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -48.829 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: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -523.831492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.831492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.525661 (E_RNA) where: Base-Base interactions energy: -351.728 where: short stacking energy: -175.808 Base-Backbone interact. energy: -0.483 local terms energy: -172.314056 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -50.916 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: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -486.268765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.268765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.951178 (E_RNA) where: Base-Base interactions energy: -328.091 where: short stacking energy: -150.998 Base-Backbone interact. energy: -0.052 local terms energy: -158.808232 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -47.564 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: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -443.125556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.125556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.574463 (E_RNA) where: Base-Base interactions energy: -287.475 where: short stacking energy: -141.770 Base-Backbone interact. energy: -0.034 local terms energy: -156.065129 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -42.070 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: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -441.222601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.222601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.014585 (E_RNA) where: Base-Base interactions energy: -286.889 where: short stacking energy: -142.238 Base-Backbone interact. energy: -0.496 local terms energy: -154.629559 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -35.111 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: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -420.903650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.903650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.249508 (E_RNA) where: Base-Base interactions energy: -277.061 where: short stacking energy: -125.975 Base-Backbone interact. energy: -0.105 local terms energy: -144.083195 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -406.597628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.597628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.829705 (E_RNA) where: Base-Base interactions energy: -256.868 where: short stacking energy: -114.443 Base-Backbone interact. energy: -0.244 local terms energy: -150.717585 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -33.577 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: 481 Temperature: 1.250000 Total energy: -373.799428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.799428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.407901 (E_RNA) where: Base-Base interactions energy: -244.606 where: short stacking energy: -102.988 Base-Backbone interact. energy: 0.243 local terms energy: -130.044661 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -27.810 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: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -365.983496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.983496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.346252 (E_RNA) where: Base-Base interactions energy: -247.125 where: short stacking energy: -114.724 Base-Backbone interact. energy: 1.230 local terms energy: -120.451454 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -29.264 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -370.756067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.756067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.800499 (E_RNA) where: Base-Base interactions energy: -225.828 where: short stacking energy: -105.859 Base-Backbone interact. energy: -0.266 local terms energy: -145.706355 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -30.927 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: 482 Temperature: 0.900000 Total energy: -543.648409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.648409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.832417 (E_RNA) where: Base-Base interactions energy: -356.640 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.257 local terms energy: -186.935075 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -49.378 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: 482 Temperature: 0.950000 Total energy: -505.122723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.122723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.872631 (E_RNA) where: Base-Base interactions energy: -327.367 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.391 local terms energy: -178.114017 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -486.571690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.571690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.692964 (E_RNA) where: Base-Base interactions energy: -330.761 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.118 local terms energy: -155.813679 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -42.180 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: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -443.897918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.897918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.735723 (E_RNA) where: Base-Base interactions energy: -291.721 where: short stacking energy: -145.148 Base-Backbone interact. energy: -0.204 local terms energy: -152.810528 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -42.344 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: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -432.158793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.158793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.807017 (E_RNA) where: Base-Base interactions energy: -275.168 where: short stacking energy: -125.443 Base-Backbone interact. energy: -0.020 local terms energy: -157.618766 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -419.878096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.878096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.041295 (E_RNA) where: Base-Base interactions energy: -269.558 where: short stacking energy: -130.878 Base-Backbone interact. energy: -0.320 local terms energy: -150.163614 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -414.423021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.423021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.673852 (E_RNA) where: Base-Base interactions energy: -276.217 where: short stacking energy: -127.777 Base-Backbone interact. energy: -0.165 local terms energy: -139.291996 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -34.907 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: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -361.847605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.847605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.860923 (E_RNA) where: Base-Base interactions energy: -228.498 where: short stacking energy: -94.465 Base-Backbone interact. energy: -0.496 local terms energy: -132.866244 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -18.801 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: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -369.523809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.523809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.904054 (E_RNA) where: Base-Base interactions energy: -246.408 where: short stacking energy: -101.094 Base-Backbone interact. energy: -0.454 local terms energy: -123.042067 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -380.150627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.150627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.709113 (E_RNA) where: Base-Base interactions energy: -244.013 where: short stacking energy: -102.177 Base-Backbone interact. energy: 1.335 local terms energy: -138.031832 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -531.674524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.674524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.066208 (E_RNA) where: Base-Base interactions energy: -349.155 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.377 local terms energy: -182.534278 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -50.534 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: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -509.213785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.213785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.671303 (E_RNA) where: Base-Base interactions energy: -333.981 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.093 local terms energy: -175.597369 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -501.146943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.146943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.853491 (E_RNA) where: Base-Base interactions energy: -335.282 where: short stacking energy: -157.329 Base-Backbone interact. energy: -0.260 local terms energy: -166.311896 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -436.296740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.296740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.815773 (E_RNA) where: Base-Base interactions energy: -290.651 where: short stacking energy: -137.999 Base-Backbone interact. energy: -0.055 local terms energy: -146.110394 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -35.643 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: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -445.427390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.427390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.026585 (E_RNA) where: Base-Base interactions energy: -291.435 where: short stacking energy: -151.328 Base-Backbone interact. energy: -0.005 local terms energy: -154.585981 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -46.464 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: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -422.220416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.220416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.507693 (E_RNA) where: Base-Base interactions energy: -273.099 where: short stacking energy: -127.605 Base-Backbone interact. energy: -0.291 local terms energy: -149.117771 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -32.991 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: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -399.128361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.128361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.636527 (E_RNA) where: Base-Base interactions energy: -252.304 where: short stacking energy: -112.349 Base-Backbone interact. energy: -1.110 local terms energy: -146.223366 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -386.288755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.288755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.969312 (E_RNA) where: Base-Base interactions energy: -237.503 where: short stacking energy: -103.978 Base-Backbone interact. energy: -0.323 local terms energy: -149.142624 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -30.721 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: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -359.597150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.597150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.278453 (E_RNA) where: Base-Base interactions energy: -246.202 where: short stacking energy: -112.593 Base-Backbone interact. energy: -0.516 local terms energy: -113.560742 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -26.274 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: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -378.237605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.237605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.474859 (E_RNA) where: Base-Base interactions energy: -251.457 where: short stacking energy: -110.768 Base-Backbone interact. energy: 1.049 local terms energy: -128.066350 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -30.427 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: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -535.283790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.283790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.530292 (E_RNA) where: Base-Base interactions energy: -351.569 where: short stacking energy: -166.607 Base-Backbone interact. energy: -1.534 local terms energy: -182.427756 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -48.140 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: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -480.544286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.544286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.687326 (E_RNA) where: Base-Base interactions energy: -310.369 where: short stacking energy: -149.541 Base-Backbone interact. energy: -0.437 local terms energy: -169.881795 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -41.802 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: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -473.748817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.748817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.301451 (E_RNA) where: Base-Base interactions energy: -298.549 where: short stacking energy: -146.430 Base-Backbone interact. energy: -0.170 local terms energy: -175.582810 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -480.928582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.928582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.512778 (E_RNA) where: Base-Base interactions energy: -318.860 where: short stacking energy: -148.305 Base-Backbone interact. energy: -0.025 local terms energy: -162.627926 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -42.621 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: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -418.327249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.327249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.704618 (E_RNA) where: Base-Base interactions energy: -277.701 where: short stacking energy: -126.853 Base-Backbone interact. energy: 1.518 local terms energy: -142.521721 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -404.463985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.463985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.814390 (E_RNA) where: Base-Base interactions energy: -251.000 where: short stacking energy: -113.443 Base-Backbone interact. energy: -0.175 local terms energy: -153.639510 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -34.358 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: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -398.254042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.254042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.432662 (E_RNA) where: Base-Base interactions energy: -258.994 where: short stacking energy: -112.848 Base-Backbone interact. energy: -0.487 local terms energy: -138.951233 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -383.485134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.485134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.838656 (E_RNA) where: Base-Base interactions energy: -242.973 where: short stacking energy: -107.745 Base-Backbone interact. energy: -0.439 local terms energy: -140.426476 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -29.943 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: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -387.932334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.932334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.318021 (E_RNA) where: Base-Base interactions energy: -252.335 where: short stacking energy: -116.805 Base-Backbone interact. energy: -0.161 local terms energy: -135.822144 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -353.980507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.980507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.311528 (E_RNA) where: Base-Base interactions energy: -240.568 where: short stacking energy: -102.796 Base-Backbone interact. energy: 0.444 local terms energy: -114.187304 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -30.958 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: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -537.863457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.863457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.931850 (E_RNA) where: Base-Base interactions energy: -357.591 where: short stacking energy: -165.116 Base-Backbone interact. energy: 0.267 local terms energy: -180.607136 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -50.604 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: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -501.054966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.054966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.580907 (E_RNA) where: Base-Base interactions energy: -330.137 where: short stacking energy: -151.744 Base-Backbone interact. energy: -0.436 local terms energy: -171.007721 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -41.938 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: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -453.371474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.371474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.878318 (E_RNA) where: Base-Base interactions energy: -289.677 where: short stacking energy: -143.889 Base-Backbone interact. energy: -0.150 local terms energy: -164.051071 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -479.268301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.268301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.999711 (E_RNA) where: Base-Base interactions energy: -318.745 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.011 local terms energy: -161.243765 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -45.877 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: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -435.159756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.159756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.687413 (E_RNA) where: Base-Base interactions energy: -269.624 where: short stacking energy: -123.645 Base-Backbone interact. energy: -0.227 local terms energy: -165.837177 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -35.541 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: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -422.966567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.966567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.477535 (E_RNA) where: Base-Base interactions energy: -275.028 where: short stacking energy: -136.492 Base-Backbone interact. energy: 0.084 local terms energy: -148.533845 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -38.929 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: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -390.667318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.667318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.788790 (E_RNA) where: Base-Base interactions energy: -249.581 where: short stacking energy: -106.622 Base-Backbone interact. energy: 0.299 local terms energy: -141.507141 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -31.694 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: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -360.563702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.563702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.481763 (E_RNA) where: Base-Base interactions energy: -232.079 where: short stacking energy: -109.602 Base-Backbone interact. energy: 0.068 local terms energy: -130.470770 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -24.902 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: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -383.304309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.304309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.701205 (E_RNA) where: Base-Base interactions energy: -251.885 where: short stacking energy: -116.402 Base-Backbone interact. energy: 0.136 local terms energy: -131.952643 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -28.832 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: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -376.762922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.762922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.980143 (E_RNA) where: Base-Base interactions energy: -240.761 where: short stacking energy: -111.242 Base-Backbone interact. energy: -0.214 local terms energy: -136.004919 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -30.936 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: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -534.172148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.172148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.408487 (E_RNA) where: Base-Base interactions energy: -358.997 where: short stacking energy: -163.804 Base-Backbone interact. energy: 0.200 local terms energy: -175.611389 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -45.058 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: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -494.378000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.378000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.611804 (E_RNA) where: Base-Base interactions energy: -327.903 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.013 local terms energy: -166.695211 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -459.283201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.283201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.384446 (E_RNA) where: Base-Base interactions energy: -291.418 where: short stacking energy: -146.991 Base-Backbone interact. energy: -0.229 local terms energy: -167.737169 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -40.302 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: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -437.299229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.299229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.550052 (E_RNA) where: Base-Base interactions energy: -277.875 where: short stacking energy: -128.872 Base-Backbone interact. energy: 0.265 local terms energy: -159.940879 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -457.545508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.545508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.997324 (E_RNA) where: Base-Base interactions energy: -297.335 where: short stacking energy: -130.612 Base-Backbone interact. energy: -0.042 local terms energy: -160.620058 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -430.649681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.649681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.052243 (E_RNA) where: Base-Base interactions energy: -280.528 where: short stacking energy: -140.243 Base-Backbone interact. energy: -0.029 local terms energy: -150.495581 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -415.944480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.944480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.096252 (E_RNA) where: Base-Base interactions energy: -277.757 where: short stacking energy: -128.730 Base-Backbone interact. energy: -0.461 local terms energy: -137.878332 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -385.986837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.986837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.100713 (E_RNA) where: Base-Base interactions energy: -252.536 where: short stacking energy: -116.309 Base-Backbone interact. energy: -0.288 local terms energy: -133.277290 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -31.080 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: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -383.927235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.927235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.474471 (E_RNA) where: Base-Base interactions energy: -250.295 where: short stacking energy: -110.994 Base-Backbone interact. energy: -0.677 local terms energy: -133.502170 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -383.032383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.032383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.523578 (E_RNA) where: Base-Base interactions energy: -250.955 where: short stacking energy: -117.905 Base-Backbone interact. energy: -0.496 local terms energy: -132.073141 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -29.608 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: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -526.332243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.332243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.642503 (E_RNA) where: Base-Base interactions energy: -351.182 where: short stacking energy: -147.756 Base-Backbone interact. energy: -0.230 local terms energy: -175.230581 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -516.147200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.147200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.634306 (E_RNA) where: Base-Base interactions energy: -336.701 where: short stacking energy: -157.970 Base-Backbone interact. energy: 0.144 local terms energy: -180.077817 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -450.933552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.933552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.121965 (E_RNA) where: Base-Base interactions energy: -285.227 where: short stacking energy: -144.456 Base-Backbone interact. energy: 0.908 local terms energy: -166.802752 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -41.161 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: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -456.178148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.178148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.468720 (E_RNA) where: Base-Base interactions energy: -287.469 where: short stacking energy: -135.015 Base-Backbone interact. energy: 0.705 local terms energy: -169.705299 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -451.903261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.903261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.098617 (E_RNA) where: Base-Base interactions energy: -293.598 where: short stacking energy: -147.416 Base-Backbone interact. energy: -0.204 local terms energy: -158.296427 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -430.802031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.802031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.144107 (E_RNA) where: Base-Base interactions energy: -277.306 where: short stacking energy: -131.574 Base-Backbone interact. energy: 0.861 local terms energy: -154.698592 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -405.726862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.726862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.910305 (E_RNA) where: Base-Base interactions energy: -263.872 where: short stacking energy: -118.908 Base-Backbone interact. energy: -0.063 local terms energy: -141.975804 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -392.961501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.961501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.504830 (E_RNA) where: Base-Base interactions energy: -255.772 where: short stacking energy: -109.668 Base-Backbone interact. energy: -0.441 local terms energy: -137.291694 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -29.499 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: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -379.313131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.313131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.039264 (E_RNA) where: Base-Base interactions energy: -247.214 where: short stacking energy: -111.483 Base-Backbone interact. energy: -1.224 local terms energy: -131.601418 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -33.503 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: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -374.449576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.449576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.890654 (E_RNA) where: Base-Base interactions energy: -238.235 where: short stacking energy: -100.623 Base-Backbone interact. energy: 1.854 local terms energy: -138.509828 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -30.460 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: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -554.534678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.534678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.963094 (E_RNA) where: Base-Base interactions energy: -370.056 where: short stacking energy: -176.301 Base-Backbone interact. energy: -0.178 local terms energy: -184.728899 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -55.695 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -497.313685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.313685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.477011 (E_RNA) where: Base-Base interactions energy: -321.205 where: short stacking energy: -146.975 Base-Backbone interact. energy: -0.812 local terms energy: -175.459470 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -46.337 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: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -461.238745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.238745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.899061 (E_RNA) where: Base-Base interactions energy: -291.364 where: short stacking energy: -141.167 Base-Backbone interact. energy: -0.006 local terms energy: -170.528459 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -442.548097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.548097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.977353 (E_RNA) where: Base-Base interactions energy: -282.568 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.471 local terms energy: -159.938102 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -37.913 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: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -427.274592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.274592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.488806 (E_RNA) where: Base-Base interactions energy: -274.547 where: short stacking energy: -124.672 Base-Backbone interact. energy: -0.045 local terms energy: -152.895889 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -438.223559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.223559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.387795 (E_RNA) where: Base-Base interactions energy: -286.871 where: short stacking energy: -134.285 Base-Backbone interact. energy: -0.284 local terms energy: -151.233046 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -428.775653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.775653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.514467 (E_RNA) where: Base-Base interactions energy: -273.268 where: short stacking energy: -126.572 Base-Backbone interact. energy: -0.062 local terms energy: -156.184317 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -397.264983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.264983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.598623 (E_RNA) where: Base-Base interactions energy: -261.729 where: short stacking energy: -119.690 Base-Backbone interact. energy: 0.726 local terms energy: -136.595811 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -404.375418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.375418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.861802 (E_RNA) where: Base-Base interactions energy: -260.982 where: short stacking energy: -117.168 Base-Backbone interact. energy: -0.034 local terms energy: -144.846013 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -370.955738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.955738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.124007 (E_RNA) where: Base-Base interactions energy: -239.412 where: short stacking energy: -109.273 Base-Backbone interact. energy: -0.107 local terms energy: -131.605744 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -552.486430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.486430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.768313 (E_RNA) where: Base-Base interactions energy: -365.808 where: short stacking energy: -163.294 Base-Backbone interact. energy: 0.474 local terms energy: -187.434955 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -53.221 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: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -495.776460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.776460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.296790 (E_RNA) where: Base-Base interactions energy: -325.504 where: short stacking energy: -145.920 Base-Backbone interact. energy: -1.023 local terms energy: -169.769980 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -40.247 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: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -483.050572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.050572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.679911 (E_RNA) where: Base-Base interactions energy: -310.053 where: short stacking energy: -153.712 Base-Backbone interact. energy: 0.589 local terms energy: -174.216566 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -441.961154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.961154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.335432 (E_RNA) where: Base-Base interactions energy: -279.449 where: short stacking energy: -127.441 Base-Backbone interact. energy: -0.455 local terms energy: -162.431661 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -36.224 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: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -433.494411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.494411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.729199 (E_RNA) where: Base-Base interactions energy: -278.432 where: short stacking energy: -133.162 Base-Backbone interact. energy: 0.037 local terms energy: -155.334572 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -426.699157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.699157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.107844 (E_RNA) where: Base-Base interactions energy: -274.113 where: short stacking energy: -126.707 Base-Backbone interact. energy: -0.540 local terms energy: -152.454202 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -416.473870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.473870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.799833 (E_RNA) where: Base-Base interactions energy: -266.697 where: short stacking energy: -120.253 Base-Backbone interact. energy: 1.892 local terms energy: -151.994684 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -390.958916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.958916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.389501 (E_RNA) where: Base-Base interactions energy: -255.845 where: short stacking energy: -120.061 Base-Backbone interact. energy: -0.055 local terms energy: -135.490313 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -33.541 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: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -382.068903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.068903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.812002 (E_RNA) where: Base-Base interactions energy: -254.643 where: short stacking energy: -114.912 Base-Backbone interact. energy: -0.636 local terms energy: -127.533542 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -363.263502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.263502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.577351 (E_RNA) where: Base-Base interactions energy: -236.436 where: short stacking energy: -100.947 Base-Backbone interact. energy: -0.265 local terms energy: -126.875899 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -26.685 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: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -544.410211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.410211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.482136 (E_RNA) where: Base-Base interactions energy: -369.393 where: short stacking energy: -171.813 Base-Backbone interact. energy: -0.187 local terms energy: -174.902963 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -50.533 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: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -508.566070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.566070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.773965 (E_RNA) where: Base-Base interactions energy: -332.630 where: short stacking energy: -146.007 Base-Backbone interact. energy: 0.357 local terms energy: -176.501555 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -48.331 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: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -468.907475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.907475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.077321 (E_RNA) where: Base-Base interactions energy: -308.918 where: short stacking energy: -158.070 Base-Backbone interact. energy: -0.164 local terms energy: -159.995239 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -41.278 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: 490 Temperature: 1.050000 Total energy: -448.392944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.392944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.838141 (E_RNA) where: Base-Base interactions energy: -280.725 where: short stacking energy: -136.976 Base-Backbone interact. energy: -0.093 local terms energy: -168.020340 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -440.470617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.470617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.115758 (E_RNA) where: Base-Base interactions energy: -289.459 where: short stacking energy: -139.313 Base-Backbone interact. energy: -0.218 local terms energy: -151.438900 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -37.529 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: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -418.030843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.030843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.452461 (E_RNA) where: Base-Base interactions energy: -262.186 where: short stacking energy: -127.695 Base-Backbone interact. energy: -0.048 local terms energy: -156.217769 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -409.584791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.584791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.860728 (E_RNA) where: Base-Base interactions energy: -264.124 where: short stacking energy: -115.826 Base-Backbone interact. energy: -1.022 local terms energy: -144.713959 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -29.921 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -398.565146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.565146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.625293 (E_RNA) where: Base-Base interactions energy: -255.202 where: short stacking energy: -121.713 Base-Backbone interact. energy: -0.572 local terms energy: -142.851765 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -36.678 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: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -401.872889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.872889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.274866 (E_RNA) where: Base-Base interactions energy: -258.573 where: short stacking energy: -122.968 Base-Backbone interact. energy: -0.080 local terms energy: -143.621973 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -353.139755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.139755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.110586 (E_RNA) where: Base-Base interactions energy: -221.597 where: short stacking energy: -94.582 Base-Backbone interact. energy: 2.921 local terms energy: -135.434196 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -20.858 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: 491 Temperature: 0.900000 Total energy: -543.168538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.168538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.271855 (E_RNA) where: Base-Base interactions energy: -367.707 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.136 local terms energy: -175.428832 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -510.861339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.861339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.380544 (E_RNA) where: Base-Base interactions energy: -342.218 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.313 local terms energy: -168.849374 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -50.859 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: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -481.806417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.806417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.121259 (E_RNA) where: Base-Base interactions energy: -310.443 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.034 local terms energy: -171.644255 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -42.309 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: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -457.385730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.385730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.622119 (E_RNA) where: Base-Base interactions energy: -286.974 where: short stacking energy: -136.606 Base-Backbone interact. energy: 0.175 local terms energy: -170.823830 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -39.898 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: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -443.107456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.107456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.534856 (E_RNA) where: Base-Base interactions energy: -281.586 where: short stacking energy: -142.541 Base-Backbone interact. energy: -0.138 local terms energy: -161.810698 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -412.625243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.625243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.495864 (E_RNA) where: Base-Base interactions energy: -270.185 where: short stacking energy: -127.347 Base-Backbone interact. energy: -0.102 local terms energy: -143.209293 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -409.999435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.999435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.600219 (E_RNA) where: Base-Base interactions energy: -276.375 where: short stacking energy: -130.164 Base-Backbone interact. energy: 0.000 local terms energy: -134.225653 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: -33.635 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: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -397.817446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.817446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.905996 (E_RNA) where: Base-Base interactions energy: -263.514 where: short stacking energy: -122.954 Base-Backbone interact. energy: -0.095 local terms energy: -134.296777 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -374.440638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.440638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.368763 (E_RNA) where: Base-Base interactions energy: -251.637 where: short stacking energy: -117.250 Base-Backbone interact. energy: -0.333 local terms energy: -124.398885 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -369.832460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.832460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.477955 (E_RNA) where: Base-Base interactions energy: -242.732 where: short stacking energy: -112.394 Base-Backbone interact. energy: -0.400 local terms energy: -127.346592 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -28.906 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: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -547.752257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.752257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.066732 (E_RNA) where: Base-Base interactions energy: -370.954 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.337 local terms energy: -176.775735 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -511.265720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.265720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.357327 (E_RNA) where: Base-Base interactions energy: -334.274 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.573 local terms energy: -176.510991 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -468.177246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.177246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.395939 (E_RNA) where: Base-Base interactions energy: -305.915 where: short stacking energy: -144.410 Base-Backbone interact. energy: -0.129 local terms energy: -162.351313 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -39.617 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: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -445.639240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.639240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.771168 (E_RNA) where: Base-Base interactions energy: -283.434 where: short stacking energy: -134.694 Base-Backbone interact. energy: 0.776 local terms energy: -163.113477 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -427.995080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.995080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.222066 (E_RNA) where: Base-Base interactions energy: -272.486 where: short stacking energy: -133.143 Base-Backbone interact. energy: 0.504 local terms energy: -156.239329 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -411.435016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.435016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.673794 (E_RNA) where: Base-Base interactions energy: -266.312 where: short stacking energy: -126.130 Base-Backbone interact. energy: -0.248 local terms energy: -145.113199 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -395.637931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.637931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.016531 (E_RNA) where: Base-Base interactions energy: -248.882 where: short stacking energy: -111.582 Base-Backbone interact. energy: -0.243 local terms energy: -146.891668 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -386.660164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.660164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.015538 (E_RNA) where: Base-Base interactions energy: -244.809 where: short stacking energy: -108.900 Base-Backbone interact. energy: -0.108 local terms energy: -142.098734 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -384.998949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.998949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.327729 (E_RNA) where: Base-Base interactions energy: -261.606 where: short stacking energy: -120.504 Base-Backbone interact. energy: 0.711 local terms energy: -124.432712 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -359.255250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.255250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.403798 (E_RNA) where: Base-Base interactions energy: -239.033 where: short stacking energy: -107.238 Base-Backbone interact. energy: -0.525 local terms energy: -120.845689 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -33.510 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: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -559.329614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.329614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.729180 (E_RNA) where: Base-Base interactions energy: -379.415 where: short stacking energy: -184.867 Base-Backbone interact. energy: 0.369 local terms energy: -180.683226 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -57.271 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: 493 Temperature: 0.950000 Total energy: -488.044483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.044483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.506403 (E_RNA) where: Base-Base interactions energy: -310.985 where: short stacking energy: -147.290 Base-Backbone interact. energy: -0.078 local terms energy: -177.444155 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -504.190212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.190212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.372524 (E_RNA) where: Base-Base interactions energy: -328.283 where: short stacking energy: -157.809 Base-Backbone interact. energy: -1.243 local terms energy: -174.846631 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -450.381153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.381153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.967811 (E_RNA) where: Base-Base interactions energy: -286.065 where: short stacking energy: -142.059 Base-Backbone interact. energy: -0.245 local terms energy: -164.657099 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -433.487234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.487234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.022995 (E_RNA) where: Base-Base interactions energy: -276.393 where: short stacking energy: -139.878 Base-Backbone interact. energy: 1.314 local terms energy: -158.943487 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -42.275 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: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -407.744906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.744906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.173907 (E_RNA) where: Base-Base interactions energy: -263.809 where: short stacking energy: -115.113 Base-Backbone interact. energy: -0.580 local terms energy: -143.785645 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -414.660040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.660040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.571599 (E_RNA) where: Base-Base interactions energy: -261.402 where: short stacking energy: -121.126 Base-Backbone interact. energy: -0.232 local terms energy: -153.937365 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -30.382 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: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -383.867346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.867346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.323133 (E_RNA) where: Base-Base interactions energy: -256.971 where: short stacking energy: -111.612 Base-Backbone interact. energy: -0.085 local terms energy: -127.267177 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -358.676162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.676162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.217236 (E_RNA) where: Base-Base interactions energy: -244.735 where: short stacking energy: -101.458 Base-Backbone interact. energy: -0.120 local terms energy: -114.361798 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -373.135042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.135042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.718558 (E_RNA) where: Base-Base interactions energy: -243.932 where: short stacking energy: -105.452 Base-Backbone interact. energy: 0.389 local terms energy: -130.175736 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -554.011626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.011626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.316777 (E_RNA) where: Base-Base interactions energy: -367.888 where: short stacking energy: -174.125 Base-Backbone interact. energy: -0.055 local terms energy: -186.373331 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -54.711 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -501.308225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.308225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.724085 (E_RNA) where: Base-Base interactions energy: -324.537 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.128 local terms energy: -177.058834 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -493.954536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.954536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.276514 (E_RNA) where: Base-Base interactions energy: -319.809 where: short stacking energy: -149.551 Base-Backbone interact. energy: -0.650 local terms energy: -173.817680 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -49.916 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: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -443.690418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.690418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.133239 (E_RNA) where: Base-Base interactions energy: -279.276 where: short stacking energy: -125.256 Base-Backbone interact. energy: -0.302 local terms energy: -164.555619 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -417.406932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.406932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.538242 (E_RNA) where: Base-Base interactions energy: -270.225 where: short stacking energy: -123.014 Base-Backbone interact. energy: -0.301 local terms energy: -147.012100 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -38.612 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: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -435.284443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.284443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.475549 (E_RNA) where: Base-Base interactions energy: -288.889 where: short stacking energy: -126.176 Base-Backbone interact. energy: 0.245 local terms energy: -146.830713 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -36.281 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: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -391.620752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.620752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.858818 (E_RNA) where: Base-Base interactions energy: -248.785 where: short stacking energy: -112.737 Base-Backbone interact. energy: 0.677 local terms energy: -143.751139 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -34.517 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: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -397.112301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.112301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.736629 (E_RNA) where: Base-Base interactions energy: -256.377 where: short stacking energy: -122.239 Base-Backbone interact. energy: -0.458 local terms energy: -140.902228 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -29.409 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: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -373.228577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.228577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.487890 (E_RNA) where: Base-Base interactions energy: -237.620 where: short stacking energy: -96.385 Base-Backbone interact. energy: -0.231 local terms energy: -135.636409 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -23.854 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: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -365.333546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.333546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.719303 (E_RNA) where: Base-Base interactions energy: -233.503 where: short stacking energy: -104.137 Base-Backbone interact. energy: -0.286 local terms energy: -131.930094 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -30.094 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: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -552.194859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.194859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.428824 (E_RNA) where: Base-Base interactions energy: -370.937 where: short stacking energy: -172.562 Base-Backbone interact. energy: 0.167 local terms energy: -181.659212 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -54.734 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -475.045511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.045511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.230031 (E_RNA) where: Base-Base interactions energy: -308.930 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.104 local terms energy: -166.195847 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -485.484695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.484695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.978032 (E_RNA) where: Base-Base interactions energy: -323.973 where: short stacking energy: -136.622 Base-Backbone interact. energy: -0.764 local terms energy: -161.240875 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -439.457885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.457885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.218469 (E_RNA) where: Base-Base interactions energy: -280.386 where: short stacking energy: -136.587 Base-Backbone interact. energy: 1.569 local terms energy: -161.401336 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -38.385 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: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -424.940139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.940139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.033946 (E_RNA) where: Base-Base interactions energy: -281.880 where: short stacking energy: -130.857 Base-Backbone interact. energy: -0.087 local terms energy: -143.066668 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -440.548842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.548842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.681012 (E_RNA) where: Base-Base interactions energy: -274.813 where: short stacking energy: -134.357 Base-Backbone interact. energy: -0.433 local terms energy: -166.434634 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -441.773173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.773173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.052771 (E_RNA) where: Base-Base interactions energy: -282.451 where: short stacking energy: -131.273 Base-Backbone interact. energy: -0.295 local terms energy: -159.306085 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -381.803279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.803279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.937652 (E_RNA) where: Base-Base interactions energy: -248.450 where: short stacking energy: -106.159 Base-Backbone interact. energy: -1.334 local terms energy: -132.152888 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -395.941619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.941619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.259934 (E_RNA) where: Base-Base interactions energy: -260.925 where: short stacking energy: -116.598 Base-Backbone interact. energy: -0.227 local terms energy: -135.107773 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -29.940 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: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -374.868202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.868202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.303591 (E_RNA) where: Base-Base interactions energy: -252.008 where: short stacking energy: -114.294 Base-Backbone interact. energy: -0.091 local terms energy: -123.204961 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -30.448 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: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -555.884289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.884289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.491498 (E_RNA) where: Base-Base interactions energy: -373.506 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.027 local terms energy: -182.958215 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -54.280 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: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -482.484897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.484897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.583054 (E_RNA) where: Base-Base interactions energy: -314.474 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.242 local terms energy: -167.867190 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -45.978 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: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -478.658317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.658317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.016114 (E_RNA) where: Base-Base interactions energy: -309.073 where: short stacking energy: -133.004 Base-Backbone interact. energy: -2.015 local terms energy: -167.928037 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -40.414 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: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -446.149268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.149268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.597100 (E_RNA) where: Base-Base interactions energy: -281.830 where: short stacking energy: -129.245 Base-Backbone interact. energy: -0.249 local terms energy: -164.518540 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -41.060 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: 496 Temperature: 1.100000 Total energy: -457.909728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.909728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.233075 (E_RNA) where: Base-Base interactions energy: -284.703 where: short stacking energy: -135.166 Base-Backbone interact. energy: -0.141 local terms energy: -173.389093 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -432.706756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.706756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.325452 (E_RNA) where: Base-Base interactions energy: -273.688 where: short stacking energy: -139.651 Base-Backbone interact. energy: -0.133 local terms energy: -159.504032 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -422.499106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.499106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.715941 (E_RNA) where: Base-Base interactions energy: -279.807 where: short stacking energy: -132.336 Base-Backbone interact. energy: -0.153 local terms energy: -145.755631 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -44.041 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: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -407.502491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.502491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.781582 (E_RNA) where: Base-Base interactions energy: -249.049 where: short stacking energy: -105.542 Base-Backbone interact. energy: -0.725 local terms energy: -158.006965 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -389.988213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.988213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.254297 (E_RNA) where: Base-Base interactions energy: -246.196 where: short stacking energy: -113.775 Base-Backbone interact. energy: -0.507 local terms energy: -143.551232 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -382.364755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.364755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.301439 (E_RNA) where: Base-Base interactions energy: -249.919 where: short stacking energy: -119.790 Base-Backbone interact. energy: -0.212 local terms energy: -133.170392 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -33.160 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -561.631030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.631030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.884876 (E_RNA) where: Base-Base interactions energy: -372.214 where: short stacking energy: -179.043 Base-Backbone interact. energy: 1.974 local terms energy: -191.644876 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -57.399 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: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -494.948844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.948844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.147759 (E_RNA) where: Base-Base interactions energy: -324.253 where: short stacking energy: -149.081 Base-Backbone interact. energy: -0.435 local terms energy: -170.460309 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -42.567 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: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -465.895733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.895733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.935114 (E_RNA) where: Base-Base interactions energy: -301.151 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.059 local terms energy: -164.725124 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -42.667 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: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -446.835766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.835766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.316230 (E_RNA) where: Base-Base interactions energy: -294.252 where: short stacking energy: -147.433 Base-Backbone interact. energy: 0.485 local terms energy: -153.549837 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -42.048 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: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -443.046648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.046648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.165330 (E_RNA) where: Base-Base interactions energy: -291.046 where: short stacking energy: -138.027 Base-Backbone interact. energy: -0.080 local terms energy: -152.039716 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -447.578283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.578283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.957446 (E_RNA) where: Base-Base interactions energy: -286.875 where: short stacking energy: -148.282 Base-Backbone interact. energy: 0.463 local terms energy: -161.545094 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -44.209 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: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -409.017261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.017261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.432522 (E_RNA) where: Base-Base interactions energy: -273.687 where: short stacking energy: -126.812 Base-Backbone interact. energy: -2.433 local terms energy: -133.312014 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -395.446933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.446933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.510052 (E_RNA) where: Base-Base interactions energy: -256.943 where: short stacking energy: -127.272 Base-Backbone interact. energy: -0.379 local terms energy: -139.187580 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -390.454013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.454013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.596975 (E_RNA) where: Base-Base interactions energy: -259.907 where: short stacking energy: -119.199 Base-Backbone interact. energy: -0.362 local terms energy: -130.328124 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -37.053 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: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -354.376350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.376350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.641920 (E_RNA) where: Base-Base interactions energy: -238.730 where: short stacking energy: -110.990 Base-Backbone interact. energy: 0.295 local terms energy: -116.206793 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -22.015 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: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -558.159832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.159832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.895514 (E_RNA) where: Base-Base interactions energy: -383.217 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.815 local terms energy: -174.863303 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -48.108 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: 2, replica: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -495.653326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.653326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.809762 (E_RNA) where: Base-Base interactions energy: -325.538 where: short stacking energy: -155.487 Base-Backbone interact. energy: -0.010 local terms energy: -170.261803 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -43.165 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: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -484.743425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.743425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.045301 (E_RNA) where: Base-Base interactions energy: -317.631 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.210 local terms energy: -167.205059 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -47.575 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: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -461.654914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.654914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.218328 (E_RNA) where: Base-Base interactions energy: -307.710 where: short stacking energy: -150.861 Base-Backbone interact. energy: 0.821 local terms energy: -155.329110 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -445.384640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.384640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.177714 (E_RNA) where: Base-Base interactions energy: -281.681 where: short stacking energy: -125.398 Base-Backbone interact. energy: 1.405 local terms energy: -165.902030 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -36.346 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: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -430.102367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.102367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.284033 (E_RNA) where: Base-Base interactions energy: -275.931 where: short stacking energy: -127.544 Base-Backbone interact. energy: -0.380 local terms energy: -153.973239 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -402.404585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.404585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.434841 (E_RNA) where: Base-Base interactions energy: -258.669 where: short stacking energy: -117.801 Base-Backbone interact. energy: -0.350 local terms energy: -143.415948 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -393.161920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.161920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.299839 (E_RNA) where: Base-Base interactions energy: -254.141 where: short stacking energy: -108.369 Base-Backbone interact. energy: -0.194 local terms energy: -138.964533 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -32.628 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: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -377.922130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.922130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.777581 (E_RNA) where: Base-Base interactions energy: -238.895 where: short stacking energy: -106.451 Base-Backbone interact. energy: 0.320 local terms energy: -140.202240 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -30.016 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: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -347.217842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.217842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.798087 (E_RNA) where: Base-Base interactions energy: -223.192 where: short stacking energy: -93.313 Base-Backbone interact. energy: 0.347 local terms energy: -124.952647 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -25.158 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: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -548.153546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.153546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.449868 (E_RNA) where: Base-Base interactions energy: -362.238 where: short stacking energy: -162.810 Base-Backbone interact. energy: -1.085 local terms energy: -185.126216 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -512.934296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.934296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.013265 (E_RNA) where: Base-Base interactions energy: -331.060 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.045 local terms energy: -181.907947 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -49.204 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: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -487.412039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.412039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.306356 (E_RNA) where: Base-Base interactions energy: -319.605 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.142 local terms energy: -168.559511 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -442.996385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.996385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.243419 (E_RNA) where: Base-Base interactions energy: -296.080 where: short stacking energy: -149.143 Base-Backbone interact. energy: -0.378 local terms energy: -146.784786 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -36.496 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: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -442.913529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.913529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.878472 (E_RNA) where: Base-Base interactions energy: -282.273 where: short stacking energy: -136.921 Base-Backbone interact. energy: -0.303 local terms energy: -161.302820 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -39.129 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: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -430.602401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.602401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.187859 (E_RNA) where: Base-Base interactions energy: -279.577 where: short stacking energy: -135.107 Base-Backbone interact. energy: 0.186 local terms energy: -151.796437 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -42.979 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: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -420.202734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.202734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.183123 (E_RNA) where: Base-Base interactions energy: -269.765 where: short stacking energy: -130.210 Base-Backbone interact. energy: -0.397 local terms energy: -151.020981 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -385.256233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.256233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.665270 (E_RNA) where: Base-Base interactions energy: -265.929 where: short stacking energy: -118.268 Base-Backbone interact. energy: -0.044 local terms energy: -119.691524 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -391.858968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.858968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.156991 (E_RNA) where: Base-Base interactions energy: -246.266 where: short stacking energy: -117.531 Base-Backbone interact. energy: -0.257 local terms energy: -145.633869 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -30.758 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: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -379.488925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.488925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.719485 (E_RNA) where: Base-Base interactions energy: -246.269 where: short stacking energy: -105.238 Base-Backbone interact. energy: -0.428 local terms energy: -133.022641 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -28.277 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: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -552.345408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.345408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.443054 (E_RNA) where: Base-Base interactions energy: -368.351 where: short stacking energy: -189.507 Base-Backbone interact. energy: 0.153 local terms energy: -184.244167 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -58.410 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: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -532.936267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.936267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.435002 (E_RNA) where: Base-Base interactions energy: -359.556 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.014 local terms energy: -173.865239 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -471.081476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.081476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.349398 (E_RNA) where: Base-Base interactions energy: -303.962 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.104 local terms energy: -167.283076 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -481.889435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.889435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.286132 (E_RNA) where: Base-Base interactions energy: -323.163 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.007 local terms energy: -159.115938 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -45.763 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: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -445.086388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.086388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.253463 (E_RNA) where: Base-Base interactions energy: -291.932 where: short stacking energy: -143.827 Base-Backbone interact. energy: -0.204 local terms energy: -153.117564 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -434.751932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.751932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.544400 (E_RNA) where: Base-Base interactions energy: -285.963 where: short stacking energy: -127.764 Base-Backbone interact. energy: -0.404 local terms energy: -149.177323 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -40.683 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: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -408.531026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.531026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.080580 (E_RNA) where: Base-Base interactions energy: -263.209 where: short stacking energy: -124.036 Base-Backbone interact. energy: -0.301 local terms energy: -145.571104 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -392.488328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.488328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.720849 (E_RNA) where: Base-Base interactions energy: -259.412 where: short stacking energy: -111.404 Base-Backbone interact. energy: -0.251 local terms energy: -133.058123 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -380.152152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.152152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.477001 (E_RNA) where: Base-Base interactions energy: -238.684 where: short stacking energy: -96.913 Base-Backbone interact. energy: -0.771 local terms energy: -141.021916 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -364.624866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.624866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.661971 (E_RNA) where: Base-Base interactions energy: -223.716 where: short stacking energy: -104.296 Base-Backbone interact. energy: 1.513 local terms energy: -143.458280 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -42.280 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: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -528.992380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.992380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.258636 (E_RNA) where: Base-Base interactions energy: -342.428 where: short stacking energy: -173.729 Base-Backbone interact. energy: -0.341 local terms energy: -186.489954 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -55.931 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: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -539.758019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.758019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.034005 (E_RNA) where: Base-Base interactions energy: -365.363 where: short stacking energy: -174.498 Base-Backbone interact. energy: -0.156 local terms energy: -174.515781 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -55.297 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: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -470.108321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.108321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.313653 (E_RNA) where: Base-Base interactions energy: -297.732 where: short stacking energy: -144.186 Base-Backbone interact. energy: -0.404 local terms energy: -173.177767 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -45.686 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: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -475.908441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.908441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.147306 (E_RNA) where: Base-Base interactions energy: -322.407 where: short stacking energy: -148.287 Base-Backbone interact. energy: -0.115 local terms energy: -153.625034 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -465.272057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.272057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.278427 (E_RNA) where: Base-Base interactions energy: -309.218 where: short stacking energy: -142.451 Base-Backbone interact. energy: -0.997 local terms energy: -155.063237 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -416.982736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.982736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.056286 (E_RNA) where: Base-Base interactions energy: -269.429 where: short stacking energy: -111.419 Base-Backbone interact. energy: -0.370 local terms energy: -147.257757 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -407.207242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.207242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.562508 (E_RNA) where: Base-Base interactions energy: -257.017 where: short stacking energy: -122.475 Base-Backbone interact. energy: -0.410 local terms energy: -150.135351 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -393.596286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.596286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.404188 (E_RNA) where: Base-Base interactions energy: -261.993 where: short stacking energy: -126.249 Base-Backbone interact. energy: 0.046 local terms energy: -132.457050 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -362.106813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.106813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.447171 (E_RNA) where: Base-Base interactions energy: -232.110 where: short stacking energy: -91.634 Base-Backbone interact. energy: -0.607 local terms energy: -129.730725 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -368.313828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.313828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.622060 (E_RNA) where: Base-Base interactions energy: -256.647 where: short stacking energy: -114.237 Base-Backbone interact. energy: -0.732 local terms energy: -111.242434 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -27.815 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 35032825 moves confirmed later: 40765367 all moves confirmed: 75798192 percent of confirmed moves: 9.474774 current total energy: -504.392108 recalc. total energy: -504.392108 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 32672297 moves confirmed later: 37432093 all moves confirmed: 70104390 percent of confirmed moves: 8.763049 current total energy: -444.666767 recalc. total energy: -444.666767 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 33996229 moves confirmed later: 39277872 all moves confirmed: 73274101 percent of confirmed moves: 9.159263 current total energy: -438.749530 recalc. total energy: -438.749530 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 32273747 moves confirmed later: 36897345 all moves confirmed: 69171092 percent of confirmed moves: 8.646387 current total energy: -407.308605 recalc. total energy: -407.308605 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 33661146 moves confirmed later: 38787972 all moves confirmed: 72449118 percent of confirmed moves: 9.056140 current total energy: -354.772080 recalc. total energy: -354.772080 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 34001953 moves confirmed later: 39256777 all moves confirmed: 73258730 percent of confirmed moves: 9.157341 current total energy: -401.472526 recalc. total energy: -401.472526 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 35796392 moves confirmed later: 41831269 all moves confirmed: 77627661 percent of confirmed moves: 9.703458 current total energy: -381.233067 recalc. total energy: -381.233067 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 32403013 moves confirmed later: 37077236 all moves confirmed: 69480249 percent of confirmed moves: 8.685031 current total energy: -342.607107 recalc. total energy: -342.607107 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 33141406 moves confirmed later: 38144509 all moves confirmed: 71285915 percent of confirmed moves: 8.910739 current total energy: -284.901696 recalc. total energy: -284.901696 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 35689456 moves confirmed later: 41655809 all moves confirmed: 77345265 percent of confirmed moves: 9.668158 current total energy: -286.499202 recalc. total energy: -286.499202 out arg RESULTS//1/researcher-f4600ba0_01 Time of doing 8000000 iterations: 6473.190 seconds